vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.05.19 17:02:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.925 0.342 0.137- 3 2.37 99 2.37 2 2.37 14 2.37
2 0.925 0.405 0.054- 1 2.37 13 2.37 4 2.37 100 2.37
3 0.091 0.342 0.221- 49 2.37 1 2.37 20 2.37 32 2.37
4 0.091 0.405 0.971- 50 2.37 47 2.37 35 2.37 2 2.37
5 0.927 0.596 0.134- 148 1.70 7 2.37 10 2.37 103 2.37
6 0.922 0.150 0.055- 149 1.69 104 2.38 8 2.38 9 2.39
7 0.092 0.598 0.218- 150 1.66 5 2.37 53 2.37 28 2.41
8 0.088 0.150 0.970- 151 1.69 54 2.38 6 2.38 43 2.39
9 0.924 0.215 0.136- 14 2.37 11 2.38 107 2.38 6 2.39
10 0.924 0.532 0.054- 13 2.36 5 2.37 108 2.37 12 2.37
11 0.091 0.215 0.222- 32 2.37 9 2.38 57 2.38 24 2.39
12 0.091 0.532 0.970- 47 2.36 10 2.37 58 2.38 39 2.38
13 0.925 0.469 0.137- 10 2.36 15 2.37 111 2.37 2 2.37
14 0.925 0.279 0.054- 9 2.37 1 2.37 16 2.37 112 2.37
15 0.091 0.469 0.221- 61 2.37 13 2.37 20 2.37 28 2.38
16 0.091 0.279 0.971- 43 2.37 62 2.37 35 2.37 14 2.37
17 0.925 0.342 0.471- 18 2.37 30 2.37 19 2.37 115 2.37
18 0.925 0.405 0.387- 20 2.37 116 2.37 29 2.37 17 2.37
19 0.091 0.342 0.554- 65 2.37 36 2.37 48 2.37 17 2.37
20 0.091 0.405 0.304- 66 2.37 18 2.37 3 2.37 15 2.37
21 0.931 0.596 0.470- 152 1.69 119 2.38 23 2.38 26 2.38
22 0.921 0.150 0.388- 153 1.69 120 2.38 24 2.38 25 2.39
23 0.097 0.596 0.555- 154 1.71 44 2.38 21 2.38 69 2.39
24 0.088 0.150 0.303- 155 1.69 70 2.38 22 2.38 11 2.39
25 0.924 0.215 0.470- 30 2.37 27 2.38 123 2.38 22 2.39
26 0.927 0.532 0.387- 29 2.36 28 2.38 21 2.38 124 2.38
27 0.091 0.215 0.555- 48 2.37 25 2.38 73 2.38 40 2.39
28 0.093 0.533 0.302- 15 2.38 26 2.38 74 2.39 7 2.41
29 0.925 0.469 0.471- 26 2.36 18 2.37 31 2.37 127 2.37
30 0.925 0.279 0.387- 25 2.37 32 2.37 128 2.37 17 2.37
31 0.091 0.469 0.554- 77 2.37 36 2.37 29 2.37 44 2.37
32 0.091 0.279 0.304- 11 2.37 78 2.37 30 2.37 3 2.37
33 0.925 0.342 0.804- 35 2.37 131 2.37 34 2.37 46 2.37
34 0.925 0.405 0.721- 36 2.37 132 2.37 45 2.37 33 2.37
35 0.091 0.342 0.887- 81 2.37 33 2.37 4 2.37 16 2.37
36 0.091 0.405 0.637- 82 2.37 34 2.37 19 2.37 31 2.37
37 0.929 0.597 0.804- 156 1.70 39 2.38 135 2.39 42 2.39
38 0.921 0.150 0.721- 157 1.69 40 2.38 136 2.38 41 2.39
39 0.094 0.597 0.889- 158 1.69 85 2.37 37 2.38 12 2.38
40 0.088 0.150 0.637- 159 1.69 38 2.38 86 2.38 27 2.39
41 0.924 0.215 0.803- 46 2.37 139 2.38 43 2.38 38 2.39
42 0.926 0.532 0.722- 45 2.36 140 2.38 44 2.38 37 2.39
43 0.091 0.215 0.888- 16 2.37 89 2.38 41 2.38 8 2.39
44 0.094 0.532 0.638- 31 2.37 23 2.38 42 2.38 90 2.38
45 0.925 0.469 0.804- 42 2.36 47 2.37 143 2.37 34 2.37
46 0.925 0.279 0.721- 41 2.37 48 2.37 144 2.37 33 2.37
47 0.091 0.469 0.887- 12 2.36 93 2.37 45 2.37 4 2.37
48 0.091 0.279 0.637- 27 2.37 94 2.37 46 2.37 19 2.37
49 0.258 0.342 0.137- 3 2.37 51 2.37 50 2.37 62 2.37
50 0.258 0.405 0.054- 4 2.37 49 2.37 61 2.37 52 2.37
51 0.425 0.342 0.221- 97 2.37 49 2.37 68 2.37 80 2.37
52 0.425 0.405 0.971- 83 2.37 95 2.37 98 2.37 50 2.37
53 0.260 0.597 0.135- 160 1.70 7 2.37 55 2.38 58 2.38
54 0.255 0.150 0.055- 161 1.69 8 2.38 56 2.38 57 2.39
55 0.425 0.598 0.221- 162 1.69 53 2.38 101 2.38 76 2.39
56 0.422 0.150 0.970- 163 1.69 102 2.38 54 2.38 91 2.39
57 0.257 0.215 0.136- 62 2.37 59 2.38 11 2.38 54 2.39
58 0.258 0.532 0.055- 61 2.36 60 2.37 53 2.38 12 2.38
59 0.424 0.215 0.222- 80 2.37 57 2.38 105 2.38 72 2.39
60 0.426 0.532 0.971- 95 2.36 87 2.37 58 2.37 106 2.38
61 0.258 0.469 0.137- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.258 0.279 0.054- 57 2.37 16 2.37 49 2.37 64 2.37
63 0.425 0.469 0.221- 76 2.36 109 2.37 61 2.37 68 2.37
64 0.425 0.279 0.971- 91 2.37 83 2.37 110 2.37 62 2.37
65 0.258 0.342 0.471- 19 2.37 66 2.37 78 2.37 67 2.37
66 0.258 0.405 0.387- 20 2.37 68 2.37 65 2.37 77 2.37
67 0.425 0.342 0.554- 84 2.37 96 2.37 113 2.37 65 2.37
68 0.425 0.405 0.304- 114 2.37 66 2.37 51 2.37 63 2.37
69 0.266 0.598 0.471- 164 1.69 71 2.38 23 2.39 74 2.39
70 0.255 0.150 0.388- 165 1.69 24 2.38 72 2.38 73 2.39
71 0.435 0.606 0.551- 166 1.71 117 2.37 69 2.38 92 2.52
72 0.421 0.150 0.303- 167 1.69 118 2.38 70 2.38 59 2.39
73 0.257 0.215 0.470- 78 2.37 75 2.38 27 2.38 70 2.39
74 0.260 0.533 0.388- 77 2.38 76 2.38 28 2.39 69 2.39
75 0.424 0.215 0.555- 96 2.37 73 2.38 121 2.38 88 2.39
76 0.426 0.533 0.302- 63 2.36 122 2.38 74 2.38 55 2.39
77 0.258 0.469 0.471- 31 2.37 66 2.37 79 2.37 74 2.38
78 0.258 0.279 0.387- 73 2.37 32 2.37 80 2.37 65 2.37
79 0.425 0.469 0.554- 84 2.37 125 2.37 77 2.37 92 2.45
80 0.425 0.279 0.304- 59 2.37 126 2.37 78 2.37 51 2.37
81 0.258 0.342 0.804- 35 2.37 83 2.37 82 2.37 94 2.37
82 0.258 0.405 0.721- 36 2.37 84 2.37 81 2.37 93 2.37
83 0.425 0.342 0.887- 129 2.37 81 2.37 52 2.37 64 2.37
84 0.425 0.405 0.637- 130 2.37 82 2.37 67 2.37 79 2.37
85 0.262 0.597 0.806- 168 1.67 87 2.37 39 2.37 90 2.39
86 0.255 0.150 0.721- 169 1.69 88 2.38 40 2.38 89 2.39
87 0.427 0.596 0.891- 170 1.69 60 2.37 85 2.37 133 2.37
88 0.421 0.150 0.637- 171 1.69 86 2.38 134 2.38 75 2.39
89 0.258 0.215 0.803- 94 2.37 43 2.38 91 2.38 86 2.39
90 0.261 0.533 0.722- 93 2.38 44 2.38 85 2.39 92 2.40
91 0.424 0.215 0.888- 64 2.37 137 2.38 89 2.38 56 2.39
92 0.427 0.537 0.635- 138 2.38 90 2.40 79 2.45 71 2.52
93 0.258 0.469 0.804- 47 2.37 95 2.37 82 2.37 90 2.38
94 0.258 0.279 0.721- 89 2.37 48 2.37 96 2.37 81 2.37
95 0.425 0.469 0.887- 60 2.36 141 2.37 93 2.37 52 2.37
96 0.425 0.279 0.637- 75 2.37 142 2.37 94 2.37 67 2.37
97 0.591 0.342 0.137- 99 2.37 51 2.37 98 2.37 110 2.37
98 0.591 0.405 0.054- 100 2.37 97 2.37 109 2.37 52 2.37
99 0.758 0.342 0.221- 97 2.37 1 2.37 116 2.37 128 2.37
100 0.758 0.405 0.971- 98 2.37 131 2.37 143 2.37 2 2.37
101 0.594 0.598 0.138- 172 1.69 103 2.38 55 2.38 106 2.40
102 0.588 0.150 0.055- 173 1.69 56 2.38 104 2.38 105 2.39
103 0.763 0.597 0.220- 174 1.69 5 2.37 101 2.38 124 2.39
104 0.755 0.150 0.970- 175 1.69 6 2.38 102 2.38 139 2.39
105 0.591 0.215 0.136- 110 2.37 107 2.38 59 2.38 102 2.39
106 0.592 0.533 0.056- 109 2.36 60 2.38 108 2.39 101 2.40
107 0.757 0.215 0.222- 128 2.37 105 2.38 9 2.38 120 2.39
108 0.758 0.532 0.970- 143 2.36 10 2.37 106 2.39 135 2.39
109 0.591 0.469 0.137- 106 2.36 111 2.37 63 2.37 98 2.37
110 0.591 0.279 0.054- 105 2.37 112 2.37 97 2.37 64 2.37
111 0.758 0.469 0.221- 124 2.35 109 2.37 13 2.37 116 2.37
112 0.758 0.279 0.971- 139 2.37 110 2.37 131 2.37 14 2.37
113 0.591 0.342 0.471- 115 2.37 114 2.37 126 2.37 67 2.37
114 0.591 0.405 0.387- 116 2.37 68 2.37 113 2.37 125 2.37
115 0.758 0.342 0.554- 113 2.37 132 2.37 144 2.37 17 2.37
116 0.758 0.405 0.304- 114 2.37 18 2.37 111 2.37 99 2.37
117 0.598 0.596 0.466- 176 1.70 122 2.37 71 2.37 119 2.39
118 0.588 0.150 0.388- 177 1.69 72 2.38 120 2.38 121 2.39
119 0.763 0.595 0.553- 178 1.70 140 2.38 21 2.38 117 2.39
120 0.755 0.150 0.303- 179 1.69 22 2.38 118 2.38 107 2.39
121 0.591 0.215 0.470- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.593 0.531 0.386- 125 2.36 117 2.37 124 2.37 76 2.38
123 0.757 0.215 0.555- 144 2.37 121 2.38 25 2.38 136 2.39
124 0.760 0.532 0.302- 111 2.35 122 2.37 26 2.38 103 2.39
125 0.591 0.469 0.471- 122 2.36 127 2.37 114 2.37 79 2.37
126 0.591 0.279 0.387- 121 2.37 128 2.37 80 2.37 113 2.37
127 0.758 0.469 0.554- 140 2.35 125 2.37 132 2.37 29 2.37
128 0.758 0.279 0.304- 107 2.37 126 2.37 30 2.37 99 2.37
129 0.591 0.342 0.804- 131 2.37 83 2.37 130 2.37 142 2.37
130 0.591 0.405 0.721- 132 2.37 84 2.37 129 2.37 141 2.37
131 0.758 0.342 0.887- 129 2.37 33 2.37 100 2.37 112 2.37
132 0.758 0.405 0.637- 130 2.37 34 2.37 127 2.37 115 2.37
133 0.593 0.596 0.806- 180 1.70 87 2.37 135 2.37 138 2.38
134 0.588 0.150 0.721- 181 1.69 136 2.38 88 2.38 137 2.39
135 0.761 0.597 0.888- 182 1.69 133 2.37 37 2.39 108 2.39
136 0.755 0.150 0.637- 183 1.69 134 2.38 38 2.38 123 2.39
137 0.591 0.215 0.803- 142 2.37 91 2.38 139 2.38 134 2.39
138 0.591 0.532 0.721- 141 2.36 92 2.38 133 2.38 140 2.39
139 0.758 0.215 0.888- 112 2.37 41 2.38 137 2.38 104 2.39
140 0.759 0.532 0.637- 127 2.35 119 2.38 42 2.38 138 2.39
141 0.591 0.469 0.804- 138 2.36 143 2.37 95 2.37 130 2.37
142 0.591 0.279 0.721- 137 2.37 144 2.37 96 2.37 129 2.37
143 0.758 0.469 0.887- 108 2.36 141 2.37 45 2.37 100 2.37
144 0.758 0.279 0.637- 123 2.37 142 2.37 46 2.37 115 2.37
145 0.723 0.767 0.588- 186 1.64 189 1.65 266 1.85 268 1.86
146 0.612 0.765 0.415- 188 1.66 184 1.67 266 1.86 267 1.93
147 0.474 0.719 0.569- 185 1.65 268 1.85 166 1.91 267 1.94
148 0.933 0.640 0.069- 190 1.00 5 1.70
149 0.915 0.107 0.121- 191 1.00 6 1.69
150 0.095 0.644 0.273- 192 0.99 7 1.66
151 0.081 0.107 0.904- 193 1.00 8 1.69
152 0.938 0.639 0.405- 194 1.00 21 1.69
153 0.915 0.107 0.454- 195 1.00 22 1.69
154 0.106 0.640 0.619- 196 1.01 23 1.71
155 0.082 0.107 0.237- 197 1.00 24 1.69
156 0.938 0.640 0.737- 198 1.00 37 1.70
157 0.915 0.107 0.787- 199 1.00 38 1.69
158 0.100 0.640 0.954- 200 1.01 39 1.69
159 0.081 0.107 0.571- 201 1.00 40 1.69
160 0.268 0.640 0.069- 202 1.00 53 1.70
161 0.248 0.107 0.121- 203 1.00 54 1.69
162 0.428 0.640 0.287- 204 1.01 55 1.69
163 0.415 0.107 0.904- 205 1.00 56 1.69
164 0.267 0.641 0.407- 206 1.01 69 1.69
165 0.248 0.107 0.454- 207 1.00 70 1.69
166 0.446 0.658 0.587- 71 1.71 147 1.91
167 0.415 0.107 0.237- 209 1.00 72 1.69
168 0.274 0.642 0.747- 210 0.99 85 1.67
169 0.248 0.107 0.787- 211 1.00 86 1.69
170 0.436 0.640 0.956- 212 1.01 87 1.69
171 0.415 0.107 0.571- 213 1.00 88 1.69
172 0.601 0.640 0.071- 214 1.01 101 1.69
173 0.582 0.107 0.121- 215 1.00 102 1.69
174 0.774 0.640 0.285- 216 1.00 103 1.69
175 0.748 0.107 0.904- 217 1.00 104 1.69
176 0.605 0.639 0.400- 218 1.00 117 1.70
177 0.581 0.107 0.454- 219 1.00 118 1.69
178 0.766 0.637 0.623- 220 1.00 119 1.70
179 0.748 0.107 0.237- 221 1.00 120 1.69
180 0.598 0.639 0.740- 222 0.98 133 1.70
181 0.581 0.107 0.787- 223 1.00 134 1.69
182 0.767 0.640 0.953- 224 1.00 135 1.69
183 0.748 0.107 0.571- 225 1.00 136 1.69
184 0.588 0.819 0.404- 279 1.44 146 1.67
185 0.393 0.750 0.628- 271 1.43 147 1.65
186 0.697 0.819 0.609- 281 1.43 145 1.64
187 0.188 0.703 0.496- 208 0.98 277 1.46
188 0.647 0.743 0.326- 275 1.43 146 1.66
189 0.848 0.757 0.632- 269 1.43 145 1.65
190 0.867 0.642 0.029- 148 1.00
191 0.980 0.105 0.160- 149 1.00
192 0.047 0.644 0.323- 150 0.99
193 0.147 0.105 0.864- 151 1.00
194 0.876 0.641 0.362- 152 1.00
195 0.980 0.105 0.494- 153 1.00
196 0.043 0.642 0.661- 154 1.01
197 0.147 0.105 0.198- 155 1.00
198 0.872 0.642 0.697- 156 1.00
199 0.980 0.105 0.827- 157 1.00
200 0.034 0.642 0.994- 158 1.01
201 0.147 0.105 0.531- 159 1.00
202 0.202 0.643 0.030- 160 1.00
203 0.314 0.105 0.160- 161 1.00
204 0.359 0.643 0.323- 162 1.01
205 0.480 0.105 0.864- 163 1.00
206 0.230 0.668 0.430- 164 1.01
207 0.313 0.105 0.494- 165 1.00
208 0.182 0.686 0.545- 187 0.98
209 0.480 0.105 0.198- 167 1.00
210 0.222 0.643 0.699- 168 0.99
211 0.313 0.105 0.827- 169 1.00
212 0.370 0.642 0.995- 170 1.01
213 0.480 0.105 0.531- 171 1.00
214 0.536 0.642 0.031- 172 1.01
215 0.647 0.105 0.160- 173 1.00
216 0.708 0.644 0.324- 174 1.00
217 0.813 0.105 0.864- 175 1.00
218 0.538 0.641 0.362- 176 1.00
219 0.647 0.105 0.494- 177 1.00
220 0.700 0.637 0.662- 178 1.00
221 0.814 0.105 0.198- 179 1.00
222 0.526 0.648 0.713- 180 0.98
223 0.647 0.105 0.827- 181 1.00
224 0.702 0.642 0.993- 182 1.00
225 0.813 0.105 0.531- 183 1.00
226 0.791 0.760 0.754- 269 1.11
227 0.931 0.738 0.736- 269 1.10
228 0.947 0.812 0.798- 270 1.10
229 0.861 0.835 0.718- 270 1.10
230 0.001 0.813 0.696- 270 1.10
231 0.251 0.785 0.585- 271 1.11
232 0.220 0.737 0.646- 271 1.10
233 0.183 0.805 0.726- 272 1.10
234 0.328 0.823 0.709- 272 1.10
235 0.299 0.775 0.770- 272 1.10
236 0.292 0.763 0.470- 273 1.09
237 0.390 0.807 0.472- 273 1.10
238 0.272 0.808 0.346- 274 1.10
239 0.321 0.754 0.320- 274 1.10
240 0.419 0.799 0.321- 274 1.10
241 0.537 0.728 0.231- 275 1.10
242 0.561 0.785 0.247- 275 1.11
243 0.667 0.757 0.124- 276 1.10
244 0.745 0.720 0.186- 276 1.10
245 0.765 0.777 0.200- 276 1.10
246 0.009 0.707 0.505- 277 1.10
247 0.084 0.756 0.534- 277 1.11
248 0.984 0.763 0.402- 278 1.10
249 0.067 0.719 0.360- 278 1.10
250 0.136 0.770 0.390- 278 1.10
251 0.746 0.849 0.429- 279 1.11
252 0.721 0.836 0.323- 279 1.11
253 0.702 0.917 0.349- 280 1.10
254 0.592 0.906 0.424- 280 1.10
255 0.567 0.894 0.318- 280 1.10
256 0.552 0.845 0.550- 281 1.11
257 0.530 0.827 0.654- 281 1.11
258 0.661 0.887 0.703- 282 1.10
259 0.543 0.909 0.644- 282 1.10
260 0.685 0.904 0.600- 282 1.10
261 0.771 0.722 0.472- 266 1.10
262 0.813 0.777 0.453- 266 1.10
263 0.455 0.713 0.419- 267 1.10
264 0.659 0.697 0.617- 268 1.09
265 0.588 0.732 0.688- 268 1.10
266 0.744 0.756 0.478- 262 1.10 261 1.10 145 1.85 146 1.86
267 0.470 0.742 0.458- 263 1.10 273 1.57 146 1.93 147 1.94
268 0.611 0.728 0.623- 264 1.09 265 1.10 147 1.85 145 1.86
269 0.871 0.764 0.717- 227 1.10 226 1.11 189 1.43 270 1.52
270 0.923 0.809 0.734- 229 1.10 230 1.10 228 1.10 269 1.52
271 0.277 0.765 0.639- 232 1.10 231 1.11 185 1.43 272 1.52
272 0.272 0.794 0.716- 233 1.10 235 1.10 234 1.10 271 1.52
273 0.371 0.775 0.442- 236 1.09 237 1.10 274 1.53 267 1.57
274 0.345 0.784 0.352- 240 1.10 239 1.10 238 1.10 273 1.53
275 0.603 0.753 0.247- 241 1.10 242 1.11 188 1.43 276 1.52
276 0.701 0.752 0.186- 244 1.10 243 1.10 245 1.10 275 1.52
277 0.082 0.729 0.490- 246 1.10 247 1.11 187 1.46 278 1.51
278 0.067 0.746 0.405- 248 1.10 249 1.10 250 1.10 277 1.51
279 0.680 0.848 0.380- 251 1.11 252 1.11 184 1.44 280 1.52
280 0.632 0.894 0.367- 254 1.10 255 1.10 253 1.10 279 1.52
281 0.592 0.843 0.612- 257 1.11 256 1.11 186 1.43 282 1.52
282 0.622 0.889 0.642- 259 1.10 260 1.10 258 1.10 281 1.52
LATTYP: Found a simple orthorhombic cell.
ALAT = 11.6007900000
B/A-ratio = 1.4142148940
C/A-ratio = 2.6263487228
Lattice vectors:
A1 = ( -11.6007900000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 30.4677200000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5798.6980
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
position of ions in fractional coordinates (direct lattice)
0.924694680 0.342018950 0.137280070
0.924694680 0.405478410 0.053946740
0.091361350 0.342018950 0.220613400
0.091361350 0.405478410 0.970613400
0.926757990 0.596395200 0.133681390
0.921587150 0.149886440 0.054685400
0.092480590 0.598084060 0.217810760
0.088281540 0.149864240 0.969968980
0.923979920 0.214863250 0.136487950
0.924282030 0.531754380 0.053509840
0.090645500 0.214820170 0.221568910
0.091434420 0.532203210 0.969928740
0.924694680 0.468937870 0.137280070
0.924694680 0.278559490 0.053946740
0.091361350 0.468937870 0.220613400
0.091361350 0.278559490 0.970613400
0.924694680 0.342018950 0.470613400
0.924694680 0.405478410 0.387280070
0.091361350 0.342018950 0.553946740
0.091361350 0.405478410 0.303946740
0.930913890 0.596407140 0.469814130
0.921430340 0.149830570 0.388017040
0.097376730 0.596159620 0.554742060
0.088085200 0.149825690 0.303345830
0.924084220 0.214831500 0.469776200
0.926853330 0.532086900 0.387239550
0.090721860 0.214857110 0.554846460
0.093239420 0.533493530 0.302144210
0.924694680 0.468937870 0.470613400
0.924694680 0.278559490 0.387280070
0.091361350 0.468937870 0.553946740
0.091361350 0.278559490 0.303946740
0.924694680 0.342018950 0.803946740
0.924694680 0.405478410 0.720613400
0.091361350 0.342018950 0.887280070
0.091361350 0.405478410 0.637280070
0.928744270 0.597263720 0.803541450
0.921414470 0.149857800 0.721310970
0.094364340 0.597155350 0.889042710
0.088050980 0.149901100 0.636676060
0.924370490 0.214835180 0.803112540
0.925732110 0.532433530 0.721619810
0.091055130 0.214851600 0.888193580
0.093519770 0.532217730 0.637906470
0.924694680 0.468937870 0.803946740
0.924694680 0.278559490 0.720613400
0.091361350 0.468937870 0.887280070
0.091361350 0.278559490 0.637280070
0.258028010 0.342018950 0.137280070
0.258028010 0.405478410 0.053946740
0.424694680 0.342018950 0.220613400
0.424694680 0.405478410 0.970613400
0.260076990 0.597216560 0.135059880
0.254916830 0.149865810 0.054683770
0.425316840 0.597712730 0.220796030
0.421610490 0.149852120 0.969974600
0.257299670 0.214850070 0.136461690
0.258107050 0.532183070 0.054634920
0.423942490 0.214830870 0.221558220
0.425522690 0.531730630 0.971448580
0.258028010 0.468937870 0.137280070
0.258028010 0.278559490 0.053946740
0.424694680 0.468937870 0.220613400
0.424694680 0.278559490 0.970613400
0.258028010 0.342018950 0.470613400
0.258028010 0.405478410 0.387280070
0.424694680 0.342018950 0.553946740
0.424694680 0.405478410 0.303946740
0.265522980 0.597511080 0.471099530
0.254754380 0.149844750 0.387990980
0.434790790 0.605680820 0.551138550
0.421429630 0.149844640 0.303341840
0.257377800 0.214841150 0.469778950
0.259624540 0.533124480 0.387926860
0.424105400 0.214894920 0.554743900
0.425517310 0.532619620 0.302385260
0.258028010 0.468937870 0.470613400
0.258028010 0.278559490 0.387280070
0.424694680 0.468937870 0.553946740
0.424694680 0.278559490 0.303946740
0.258028010 0.342018950 0.803946740
0.258028010 0.405478410 0.720613400
0.424694680 0.342018950 0.887280070
0.424694680 0.405478410 0.637280070
0.261908000 0.597382080 0.806115260
0.254745960 0.149862790 0.721310310
0.427253660 0.596343520 0.890980990
0.421402090 0.149961590 0.636691590
0.257705880 0.214831900 0.803126270
0.261166200 0.533195730 0.721924240
0.424386850 0.214840880 0.888213150
0.426968420 0.536609120 0.635099180
0.258028010 0.468937870 0.803946740
0.258028010 0.278559490 0.720613400
0.424694680 0.468937870 0.887280070
0.424694680 0.278559490 0.637280070
0.591361350 0.342018950 0.137280070
0.591361350 0.405478410 0.053946740
0.758028010 0.342018950 0.220613400
0.758028010 0.405478410 0.970613400
0.593828780 0.597896640 0.137542560
0.588252620 0.149888340 0.054685050
0.762505370 0.597193380 0.220044480
0.754941710 0.149878050 0.969967050
0.590644640 0.214866490 0.136495390
0.592060700 0.532712860 0.055821900
0.757303230 0.214827990 0.221580950
0.757854080 0.532363200 0.969635880
0.591361350 0.468937870 0.137280070
0.591361350 0.278559490 0.053946740
0.758028010 0.468937870 0.220613400
0.758028010 0.278559490 0.970613400
0.591361350 0.342018950 0.470613400
0.591361350 0.405478410 0.387280070
0.758028010 0.342018950 0.553946740
0.758028010 0.405478410 0.303946740
0.597828650 0.595999920 0.466133540
0.588084700 0.149857330 0.388004380
0.762924920 0.595251140 0.552936730
0.754767360 0.149846300 0.303360150
0.590818300 0.214845660 0.469753510
0.593259940 0.531462860 0.385873180
0.757432780 0.214861740 0.554852980
0.760115740 0.532408170 0.302261360
0.591361350 0.468937870 0.470613400
0.591361350 0.278559490 0.387280070
0.758028010 0.468937870 0.553946740
0.758028010 0.278559490 0.303946740
0.591361350 0.342018950 0.803946740
0.591361350 0.405478410 0.720613400
0.758028010 0.342018950 0.887280070
0.758028010 0.405478410 0.637280070
0.592630710 0.595687350 0.805996140
0.588113780 0.149859640 0.721306300
0.761174060 0.597240740 0.887810300
0.754735640 0.149915610 0.636657200
0.590999490 0.214828820 0.803108200
0.591389080 0.532198170 0.721334990
0.757708080 0.214860420 0.888167360
0.758897170 0.531723740 0.637000100
0.591361350 0.468937870 0.803946740
0.591361350 0.278559490 0.720613400
0.758028010 0.468937870 0.887280070
0.758028010 0.278559490 0.637280070
0.723283360 0.767140580 0.587973190
0.612449490 0.765105600 0.414975150
0.473586820 0.719377030 0.568654570
0.932747020 0.639564600 0.068628840
0.914857940 0.107129670 0.120502810
0.094505680 0.643708040 0.273050490
0.081454760 0.107084720 0.904209420
0.938203750 0.639155870 0.404560040
0.914821750 0.107091090 0.453906320
0.105536880 0.640378550 0.618512920
0.081527050 0.107107480 0.237453740
0.937626840 0.639820550 0.736988210
0.914752650 0.107073530 0.787053820
0.099934030 0.640101980 0.954415730
0.081448750 0.107174910 0.570770190
0.268152820 0.640017840 0.069215770
0.248196890 0.107116070 0.120511960
0.427990550 0.640296510 0.286985740
0.414820120 0.107069920 0.904217700
0.267170790 0.640836660 0.406962360
0.248142360 0.107133310 0.453929840
0.446224290 0.658239740 0.587450300
0.414883490 0.107124760 0.237454830
0.274095020 0.641743590 0.747003090
0.248138800 0.107058990 0.787016140
0.435666140 0.639583360 0.955633480
0.414795200 0.107269090 0.570705150
0.601354810 0.640436190 0.071221230
0.581566050 0.107146410 0.120530380
0.774244330 0.640172240 0.284665600
0.748107200 0.107100550 0.904208180
0.605458320 0.638689610 0.399528070
0.581486800 0.107147920 0.453955730
0.766488810 0.636627630 0.622523070
0.748226660 0.107135060 0.237445300
0.597796020 0.638889260 0.740435700
0.581429460 0.107052260 0.787005410
0.766526790 0.640403310 0.952806720
0.748120800 0.107195160 0.570735330
0.588195160 0.818854940 0.403829760
0.392639940 0.750146600 0.628180580
0.696859530 0.818880350 0.608890170
0.188389070 0.703499940 0.496327230
0.647478490 0.742743370 0.326372110
0.848465080 0.757204640 0.632292590
0.867490790 0.642102450 0.028784950
0.980182990 0.104824130 0.160301210
0.047456270 0.643774540 0.323412120
0.146728000 0.104746300 0.864397140
0.875916160 0.640866520 0.362208790
0.980145470 0.104829830 0.493734840
0.043021270 0.642304370 0.660842970
0.146843160 0.104851000 0.197624740
0.872140580 0.641727580 0.697305900
0.980046830 0.104765570 0.826860410
0.034495710 0.642197550 0.994415700
0.146802490 0.104891410 0.530981360
0.202344890 0.642616500 0.029754500
0.313514780 0.104817500 0.160317440
0.358851500 0.643437200 0.323444800
0.480082010 0.104748800 0.864387380
0.230343050 0.667968170 0.430301610
0.313478160 0.104888850 0.493755050
0.182222230 0.685604700 0.545497160
0.480194760 0.104883510 0.197618010
0.222160330 0.643325450 0.699432580
0.313410350 0.104760210 0.826843500
0.369785170 0.642173390 0.995247590
0.480177170 0.104979140 0.530926960
0.536076680 0.642343930 0.031075580
0.646886100 0.104861950 0.160342080
0.708485710 0.644075300 0.323612580
0.813378830 0.104767760 0.864385230
0.537643310 0.641395780 0.362002700
0.646827280 0.104903500 0.493783910
0.700011800 0.637062780 0.661535510
0.813541930 0.104906270 0.197606360
0.525763650 0.647519520 0.713063450
0.646704400 0.104755120 0.826831470
0.701699890 0.642484580 0.993061140
0.813498460 0.104899880 0.530967600
0.791170270 0.759630180 0.753794400
0.930685770 0.737639900 0.735952360
0.946695870 0.811528110 0.798479550
0.861435870 0.834902020 0.718387630
0.000661670 0.813397850 0.696426500
0.250900110 0.784536070 0.585172000
0.220204070 0.736757740 0.646025550
0.182659870 0.804965140 0.726373450
0.327610070 0.822841260 0.709115430
0.299237070 0.774919690 0.769867230
0.291941590 0.762589770 0.470157580
0.390202280 0.806890620 0.472373420
0.272406160 0.807562920 0.346138000
0.321204820 0.754045380 0.319709380
0.418768890 0.799388630 0.321136240
0.536889350 0.728050340 0.231280990
0.561259770 0.785190080 0.247023590
0.667234530 0.757479330 0.123889700
0.744783700 0.719587770 0.186253410
0.765331270 0.777154770 0.199582100
0.008539920 0.706881150 0.505061650
0.084387670 0.756057500 0.534350230
0.983726710 0.762979430 0.402146030
0.066968790 0.719077830 0.360166920
0.135629940 0.769716350 0.390396270
0.745723090 0.848728020 0.428690690
0.720665270 0.836488240 0.322991630
0.701639540 0.916683630 0.348812650
0.592457640 0.906148260 0.423635050
0.566619790 0.894003350 0.318101870
0.552340980 0.844653470 0.550463360
0.529720850 0.827319800 0.653505250
0.661319720 0.887277220 0.703208020
0.543324740 0.908795840 0.644428180
0.684626800 0.904134410 0.600157480
0.770682350 0.722044280 0.472008840
0.812941100 0.776992930 0.453012810
0.455178410 0.712852760 0.419145540
0.658953530 0.696846250 0.616774470
0.587849050 0.731718850 0.687844400
0.743567730 0.756486440 0.478154030
0.470419840 0.741880210 0.457829500
0.611479080 0.727630020 0.623355580
0.870724380 0.763841370 0.717421830
0.922799070 0.808720950 0.733690820
0.277484320 0.765491070 0.639430250
0.271704840 0.793771530 0.715890070
0.370554290 0.775472420 0.442290930
0.344905680 0.784374240 0.352153770
0.603262560 0.752618840 0.246980010
0.701172360 0.751630800 0.185533960
0.081735760 0.728629440 0.490321970
0.067214680 0.745957940 0.404917640
0.679693790 0.848229520 0.379985920
0.631952830 0.894066450 0.366863520
0.592036350 0.843215290 0.611796470
0.622044170 0.888809510 0.642010090
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
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----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043100513 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.032821622 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.043100513 0.032821622 0.060953273
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043101 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 636
number of dos NEDOS = 301 number of ions NIONS = 282
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 720000
max r-space proj IRMAX = 1418 max aug-charges IRDMAX= 4350
dimension x,y,z NGX = 60 NGY = 150 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 300 NGZF= 160
support grid NGXF= 120 NGYF= 300 NGZF= 160
ions per type = 147 42 76 17
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.37, 16.21 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.92 49.69 26.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.308E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 984.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.39E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.56 138.76
Fermi-wavevector in a.u.,A,eV,Ry = 0.906351 1.712755 11.176804 0.821472
Thomas-Fermi vector in A = 2.030028
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 144
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
11.600790000 0.000000000 0.000000000 0.086201026 0.000000000 0.000000000
0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
11.600790000 30.467720000 16.406010000 0.086201026 0.032821622 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04310051 0.00000000 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.92469468 0.34201895 0.13728007
0.92469468 0.40547841 0.05394674
0.09136135 0.34201895 0.22061340
0.09136135 0.40547841 0.97061340
0.92675799 0.59639520 0.13368139
0.92158715 0.14988644 0.05468540
0.09248059 0.59808406 0.21781076
0.08828154 0.14986424 0.96996898
0.92397992 0.21486325 0.13648795
0.92428203 0.53175438 0.05350984
0.09064550 0.21482017 0.22156891
0.09143442 0.53220321 0.96992874
0.92469468 0.46893787 0.13728007
0.92469468 0.27855949 0.05394674
0.09136135 0.46893787 0.22061340
0.09136135 0.27855949 0.97061340
0.92469468 0.34201895 0.47061340
0.92469468 0.40547841 0.38728007
0.09136135 0.34201895 0.55394674
0.09136135 0.40547841 0.30394674
0.93091389 0.59640714 0.46981413
0.92143034 0.14983057 0.38801704
0.09737673 0.59615962 0.55474206
0.08808520 0.14982569 0.30334583
0.92408422 0.21483150 0.46977620
0.92685333 0.53208690 0.38723955
0.09072186 0.21485711 0.55484646
0.09323942 0.53349353 0.30214421
0.92469468 0.46893787 0.47061340
0.92469468 0.27855949 0.38728007
0.09136135 0.46893787 0.55394674
0.09136135 0.27855949 0.30394674
0.92469468 0.34201895 0.80394674
0.92469468 0.40547841 0.72061340
0.09136135 0.34201895 0.88728007
0.09136135 0.40547841 0.63728007
0.92874427 0.59726372 0.80354145
0.92141447 0.14985780 0.72131097
0.09436434 0.59715535 0.88904271
0.08805098 0.14990110 0.63667606
0.92437049 0.21483518 0.80311254
0.92573211 0.53243353 0.72161981
0.09105513 0.21485160 0.88819358
0.09351977 0.53221773 0.63790647
0.92469468 0.46893787 0.80394674
0.92469468 0.27855949 0.72061340
0.09136135 0.46893787 0.88728007
0.09136135 0.27855949 0.63728007
0.25802801 0.34201895 0.13728007
0.25802801 0.40547841 0.05394674
0.42469468 0.34201895 0.22061340
0.42469468 0.40547841 0.97061340
0.26007699 0.59721656 0.13505988
0.25491683 0.14986581 0.05468377
0.42531684 0.59771273 0.22079603
0.42161049 0.14985212 0.96997460
0.25729967 0.21485007 0.13646169
0.25810705 0.53218307 0.05463492
0.42394249 0.21483087 0.22155822
0.42552269 0.53173063 0.97144858
0.25802801 0.46893787 0.13728007
0.25802801 0.27855949 0.05394674
0.42469468 0.46893787 0.22061340
0.42469468 0.27855949 0.97061340
0.25802801 0.34201895 0.47061340
0.25802801 0.40547841 0.38728007
0.42469468 0.34201895 0.55394674
0.42469468 0.40547841 0.30394674
0.26552298 0.59751108 0.47109953
0.25475438 0.14984475 0.38799098
0.43479079 0.60568082 0.55113855
0.42142963 0.14984464 0.30334184
0.25737780 0.21484115 0.46977895
0.25962454 0.53312448 0.38792686
0.42410540 0.21489492 0.55474390
0.42551731 0.53261962 0.30238526
0.25802801 0.46893787 0.47061340
0.25802801 0.27855949 0.38728007
0.42469468 0.46893787 0.55394674
0.42469468 0.27855949 0.30394674
0.25802801 0.34201895 0.80394674
0.25802801 0.40547841 0.72061340
0.42469468 0.34201895 0.88728007
0.42469468 0.40547841 0.63728007
0.26190800 0.59738208 0.80611526
0.25474596 0.14986279 0.72131031
0.42725366 0.59634352 0.89098099
0.42140209 0.14996159 0.63669159
0.25770588 0.21483190 0.80312627
0.26116620 0.53319573 0.72192424
0.42438685 0.21484088 0.88821315
0.42696842 0.53660912 0.63509918
0.25802801 0.46893787 0.80394674
0.25802801 0.27855949 0.72061340
0.42469468 0.46893787 0.88728007
0.42469468 0.27855949 0.63728007
0.59136135 0.34201895 0.13728007
0.59136135 0.40547841 0.05394674
0.75802801 0.34201895 0.22061340
0.75802801 0.40547841 0.97061340
0.59382878 0.59789664 0.13754256
0.58825262 0.14988834 0.05468505
0.76250537 0.59719338 0.22004448
0.75494171 0.14987805 0.96996705
0.59064464 0.21486649 0.13649539
0.59206070 0.53271286 0.05582190
0.75730323 0.21482799 0.22158095
0.75785408 0.53236320 0.96963588
0.59136135 0.46893787 0.13728007
0.59136135 0.27855949 0.05394674
0.75802801 0.46893787 0.22061340
0.75802801 0.27855949 0.97061340
0.59136135 0.34201895 0.47061340
0.59136135 0.40547841 0.38728007
0.75802801 0.34201895 0.55394674
0.75802801 0.40547841 0.30394674
0.59782865 0.59599992 0.46613354
0.58808470 0.14985733 0.38800438
0.76292492 0.59525114 0.55293673
0.75476736 0.14984630 0.30336015
0.59081830 0.21484566 0.46975351
0.59325994 0.53146286 0.38587318
0.75743278 0.21486174 0.55485298
0.76011574 0.53240817 0.30226136
0.59136135 0.46893787 0.47061340
0.59136135 0.27855949 0.38728007
0.75802801 0.46893787 0.55394674
0.75802801 0.27855949 0.30394674
0.59136135 0.34201895 0.80394674
0.59136135 0.40547841 0.72061340
0.75802801 0.34201895 0.88728007
0.75802801 0.40547841 0.63728007
0.59263071 0.59568735 0.80599614
0.58811378 0.14985964 0.72130630
0.76117406 0.59724074 0.88781030
0.75473564 0.14991561 0.63665720
0.59099949 0.21482882 0.80310820
0.59138908 0.53219817 0.72133499
0.75770808 0.21486042 0.88816736
0.75889717 0.53172374 0.63700010
0.59136135 0.46893787 0.80394674
0.59136135 0.27855949 0.72061340
0.75802801 0.46893787 0.88728007
0.75802801 0.27855949 0.63728007
0.72328336 0.76714058 0.58797319
0.61244949 0.76510560 0.41497515
0.47358682 0.71937703 0.56865457
0.93274702 0.63956460 0.06862884
0.91485794 0.10712967 0.12050281
0.09450568 0.64370804 0.27305049
0.08145476 0.10708472 0.90420942
0.93820375 0.63915587 0.40456004
0.91482175 0.10709109 0.45390632
0.10553688 0.64037855 0.61851292
0.08152705 0.10710748 0.23745374
0.93762684 0.63982055 0.73698821
0.91475265 0.10707353 0.78705382
0.09993403 0.64010198 0.95441573
0.08144875 0.10717491 0.57077019
0.26815282 0.64001784 0.06921577
0.24819689 0.10711607 0.12051196
0.42799055 0.64029651 0.28698574
0.41482012 0.10706992 0.90421770
0.26717079 0.64083666 0.40696236
0.24814236 0.10713331 0.45392984
0.44622429 0.65823974 0.58745030
0.41488349 0.10712476 0.23745483
0.27409502 0.64174359 0.74700309
0.24813880 0.10705899 0.78701614
0.43566614 0.63958336 0.95563348
0.41479520 0.10726909 0.57070515
0.60135481 0.64043619 0.07122123
0.58156605 0.10714641 0.12053038
0.77424433 0.64017224 0.28466560
0.74810720 0.10710055 0.90420818
0.60545832 0.63868961 0.39952807
0.58148680 0.10714792 0.45395573
0.76648881 0.63662763 0.62252307
0.74822666 0.10713506 0.23744530
0.59779602 0.63888926 0.74043570
0.58142946 0.10705226 0.78700541
0.76652679 0.64040331 0.95280672
0.74812080 0.10719516 0.57073533
0.58819516 0.81885494 0.40382976
0.39263994 0.75014660 0.62818058
0.69685953 0.81888035 0.60889017
0.18838907 0.70349994 0.49632723
0.64747849 0.74274337 0.32637211
0.84846508 0.75720464 0.63229259
0.86749079 0.64210245 0.02878495
0.98018299 0.10482413 0.16030121
0.04745627 0.64377454 0.32341212
0.14672800 0.10474630 0.86439714
0.87591616 0.64086652 0.36220879
0.98014547 0.10482983 0.49373484
0.04302127 0.64230437 0.66084297
0.14684316 0.10485100 0.19762474
0.87214058 0.64172758 0.69730590
0.98004683 0.10476557 0.82686041
0.03449571 0.64219755 0.99441570
0.14680249 0.10489141 0.53098136
0.20234489 0.64261650 0.02975450
0.31351478 0.10481750 0.16031744
0.35885150 0.64343720 0.32344480
0.48008201 0.10474880 0.86438738
0.23034305 0.66796817 0.43030161
0.31347816 0.10488885 0.49375505
0.18222223 0.68560470 0.54549716
0.48019476 0.10488351 0.19761801
0.22216033 0.64332545 0.69943258
0.31341035 0.10476021 0.82684350
0.36978517 0.64217339 0.99524759
0.48017717 0.10497914 0.53092696
0.53607668 0.64234393 0.03107558
0.64688610 0.10486195 0.16034208
0.70848571 0.64407530 0.32361258
0.81337883 0.10476776 0.86438523
0.53764331 0.64139578 0.36200270
0.64682728 0.10490350 0.49378391
0.70001180 0.63706278 0.66153551
0.81354193 0.10490627 0.19760636
0.52576365 0.64751952 0.71306345
0.64670440 0.10475512 0.82683147
0.70169989 0.64248458 0.99306114
0.81349846 0.10489988 0.53096760
0.79117027 0.75963018 0.75379440
0.93068577 0.73763990 0.73595236
0.94669587 0.81152811 0.79847955
0.86143587 0.83490202 0.71838763
0.00066167 0.81339785 0.69642650
0.25090011 0.78453607 0.58517200
0.22020407 0.73675774 0.64602555
0.18265987 0.80496514 0.72637345
0.32761007 0.82284126 0.70911543
0.29923707 0.77491969 0.76986723
0.29194159 0.76258977 0.47015758
0.39020228 0.80689062 0.47237342
0.27240616 0.80756292 0.34613800
0.32120482 0.75404538 0.31970938
0.41876889 0.79938863 0.32113624
0.53688935 0.72805034 0.23128099
0.56125977 0.78519008 0.24702359
0.66723453 0.75747933 0.12388970
0.74478370 0.71958777 0.18625341
0.76533127 0.77715477 0.19958210
0.00853992 0.70688115 0.50506165
0.08438767 0.75605750 0.53435023
0.98372671 0.76297943 0.40214603
0.06696879 0.71907783 0.36016692
0.13562994 0.76971635 0.39039627
0.74572309 0.84872802 0.42869069
0.72066527 0.83648824 0.32299163
0.70163954 0.91668363 0.34881265
0.59245764 0.90614826 0.42363505
0.56661979 0.89400335 0.31810187
0.55234098 0.84465347 0.55046336
0.52972085 0.82731980 0.65350525
0.66131972 0.88727722 0.70320802
0.54332474 0.90879584 0.64442818
0.68462680 0.90413441 0.60015748
0.77068235 0.72204428 0.47200884
0.81294110 0.77699293 0.45301281
0.45517841 0.71285276 0.41914554
0.65895353 0.69684625 0.61677447
0.58784905 0.73171885 0.68784440
0.74356773 0.75648644 0.47815403
0.47041984 0.74188021 0.45782950
0.61147908 0.72763002 0.62335558
0.87072438 0.76384137 0.71742183
0.92279907 0.80872095 0.73369082
0.27748432 0.76549107 0.63943025
0.27170484 0.79377153 0.71589007
0.37055429 0.77547242 0.44229093
0.34490568 0.78437424 0.35215377
0.60326256 0.75261884 0.24698001
0.70117236 0.75163080 0.18553396
0.08173576 0.72862944 0.49032197
0.06721468 0.74595794 0.40491764
0.67969379 0.84822952 0.37998592
0.63195283 0.89406645 0.36686352
0.59203635 0.84321529 0.61179647
0.62204417 0.88880951 0.64201009
position of ions in cartesian coordinates (Angst):
10.72718880 10.42053760 2.25221820
10.72718880 12.35400266 0.88505076
1.05986384 10.42053760 3.61938565
1.05986384 12.35400266 15.92389315
10.75112482 18.17080196 2.19317822
10.69113899 4.56669809 0.89716922
1.07284790 18.22225768 3.57340551
1.02413561 4.56602170 15.91332079
10.71889702 6.54639334 2.23922267
10.72240173 16.20134356 0.87788297
1.05155941 6.54508079 3.63506175
1.06071151 16.21501839 15.91266061
10.72718880 14.28746772 2.25221820
10.72718880 8.48707254 0.88505076
1.05986384 14.28746772 3.61938565
1.05986384 8.48707254 15.92389315
10.72718880 10.42053760 7.72088815
10.72718880 12.35400266 6.35372070
1.05986384 10.42053760 9.08805576
1.05986384 12.35400266 4.98655326
10.79933655 18.17116575 7.70777531
10.68931987 4.56499585 6.36581144
1.12964700 18.16362438 9.10110378
1.02185791 4.56484717 4.97669472
10.72010698 6.54542599 7.70715303
10.75223084 16.21147468 6.35305593
1.05244525 6.54620627 9.10281657
1.08165093 16.25433149 4.95698093
10.72718880 14.28746772 7.72088815
10.72718880 8.48707254 6.35372070
1.05986384 14.28746772 9.08805576
1.05986384 8.48707254 4.98655326
10.72718880 10.42053760 13.18955826
10.72718880 12.35400266 11.82239065
1.05986384 10.42053760 14.55672570
1.05986384 12.35400266 10.45522320
10.77416724 18.19726379 13.18290906
10.68913577 4.56582549 11.83383499
1.09470089 18.19396200 14.58564359
1.02146093 4.56714474 10.44531381
10.72342794 6.54553811 13.17587236
10.73922380 16.22203571 11.83890182
1.05631144 6.54603839 14.57171276
1.08490321 16.21546078 10.46549993
10.72718880 14.28746772 13.18955826
10.72718880 8.48707254 11.82239065
1.05986384 14.28746772 14.55672570
1.05986384 8.48707254 10.45522320
2.99332876 10.42053760 2.25221820
2.99332876 12.35400266 0.88505076
4.92679380 10.42053760 3.61938565
4.92679380 12.35400266 15.92389315
3.01709854 18.19582693 2.21579374
2.95723661 4.56606954 0.89714248
4.93401134 18.21094410 3.62238188
4.89101476 4.56565243 15.91341299
2.98487944 6.54599177 2.23879185
2.99424568 16.21440477 0.89634104
4.91806780 6.54540679 3.63488637
4.93639937 16.20061995 15.93759512
2.99332876 14.28746772 2.25221820
2.99332876 8.48707254 0.88505076
4.92679380 14.28746772 3.61938565
4.92679380 8.48707254 15.92389315
2.99332876 10.42053760 7.72088815
2.99332876 12.35400266 6.35372070
4.92679380 10.42053760 9.08805576
4.92679380 12.35400266 4.98655326
3.08027633 18.20480028 7.72886360
2.95535206 4.56542789 6.36538390
5.04391665 18.45371363 9.04198456
4.88891664 4.56542454 4.97662926
2.98578581 6.54572000 7.70719815
3.01184977 16.24308738 6.36433194
4.91995768 6.54735825 9.10113397
4.93633695 16.22770545 4.96093560
2.99332876 14.28746772 7.72088815
2.99332876 8.48707254 6.35372070
4.92679380 14.28746772 9.08805576
4.92679380 8.48707254 4.98655326
2.99332876 10.42053760 13.18955826
2.99332876 12.35400266 11.82239065
4.92679380 10.42053760 14.55672570
4.92679380 12.35400266 10.45522320
3.03833971 18.20086995 13.22513502
2.95525439 4.56597752 11.83382416
4.95647999 18.16922739 14.61744303
4.88859715 4.56898773 10.44556859
2.98959180 6.54543818 13.17609762
3.02973424 16.24525821 11.84389630
4.92322273 6.54571178 14.57203382
4.95317098 16.34925642 10.41944350
2.99332876 14.28746772 13.18955826
2.99332876 8.48707254 11.82239065
4.92679380 14.28746772 14.55672570
4.92679380 8.48707254 10.45522320
6.86025884 10.42053760 2.25221820
6.86025884 12.35400266 0.88505076
8.79372376 10.42053760 3.61938565
8.79372376 12.35400266 15.92389315
6.88888297 18.21654742 2.25652461
6.82419511 4.56675597 0.89716348
8.84566467 18.19512069 3.61005194
8.75792024 4.56644246 15.91328912
6.85194443 6.54649205 2.23934473
6.86837185 16.23054626 0.91581465
8.78531574 6.54531905 3.63525928
8.79170603 16.21989292 15.90785594
6.86025884 14.28746772 2.25221820
6.86025884 8.48707254 0.88505076
8.79372376 14.28746772 3.61938565
8.79372376 8.48707254 15.92389315
6.86025884 10.42053760 7.72088815
6.86025884 12.35400266 6.35372070
8.79372376 10.42053760 9.08805576
8.79372376 12.35400266 4.98655326
6.93528462 18.15875868 7.64739152
6.82224711 4.56581117 6.36560374
8.85053178 18.13594506 9.07148552
8.75589764 4.56547511 4.97692965
6.85395903 6.54585741 7.70678078
6.88228398 16.19246161 6.33063925
8.78681862 6.54634733 9.10292354
8.81794308 16.22126305 4.95890289
6.86025884 14.28746772 7.72088815
6.86025884 8.48707254 6.35372070
8.79372376 14.28746772 9.08805576
8.79372376 8.48707254 4.98655326
6.86025884 10.42053760 13.18955826
6.86025884 12.35400266 11.82239065
8.79372376 10.42053760 14.55672570
8.79372376 12.35400266 10.45522320
6.87498441 18.14923539 13.22318073
6.82258446 4.56588155 11.83375837
8.83022042 18.19656364 14.56542466
8.75552967 4.56758683 10.44500439
6.85606097 6.54534434 13.17580116
6.86058053 16.21486483 11.83422906
8.79001232 6.54630712 14.57128259
8.80380670 16.20041003 10.45063001
6.86025884 14.28746772 13.18955826
6.86025884 8.48707254 11.82239065
8.79372376 14.28746772 14.55672570
8.79372376 8.48707254 10.45522320
8.39065837 23.37302439 9.64629403
7.10489792 23.31102319 6.80808646
5.49398125 21.91777792 9.32935256
10.82060230 19.48607515 1.12592544
10.61307484 3.26399679 1.97697031
1.09634055 19.61231632 4.47966907
0.94493957 3.26262727 14.83446879
10.88390468 19.47362208 6.63721606
10.61265501 3.26282134 7.44679162
1.22431118 19.51087436 10.14732915
0.94577819 3.26332071 3.89566843
10.87721207 19.49387337 12.09103594
10.61185339 3.26228633 12.91241284
1.15931370 19.50244790 15.65815401
0.94486984 3.26537515 9.36406144
3.11078455 19.49988434 1.13555461
2.87928000 3.26358243 1.97712042
4.96502849 19.50837478 4.70829092
4.81224110 3.26217634 14.83460463
3.09939223 19.52483192 6.67662855
2.87864741 3.26410769 7.44717749
5.17655428 20.05506409 9.63771550
4.81297624 3.26384719 3.89568632
3.17971877 19.55246401 12.25534016
2.87860611 3.26184333 12.91179466
5.05407140 19.48664673 15.67813243
4.81195201 3.26824460 9.36299440
6.97619087 19.51263051 1.16845621
6.74662562 3.26450682 1.97742262
8.98184588 19.50458856 4.67022668
8.67863452 3.26310957 14.83444844
7.02379482 19.45941620 6.55466151
6.74570625 3.26455283 7.44760225
8.89187572 19.39659238 10.21311971
8.68002036 3.26416101 3.89552997
6.93490609 19.46549908 12.14759550
6.74504107 3.26163828 12.91161863
8.89231632 19.51162874 15.63175658
8.67879230 3.26599212 9.36348953
6.82352853 24.94864303 6.62523508
4.55493349 22.85525657 10.30593688
8.08412107 24.94941722 9.98945822
2.18546204 21.43403919 8.14274950
7.51126199 22.62969703 5.35446410
9.84286522 23.07029895 10.37339855
10.06357848 19.56339766 0.47224618
11.37089703 3.19375224 2.62990325
0.55053022 19.61434243 5.30590247
1.70216072 3.19138094 14.18130812
10.16131943 19.52574169 5.94240103
11.37046177 3.19392591 8.10021872
0.49908072 19.56954970 10.84179637
1.70349666 3.19457091 3.24223346
10.11751972 19.55197622 11.44000757
11.36931746 3.19196805 13.56548016
0.40017749 19.56629514 16.31439392
1.70302486 3.19580211 8.71128550
2.34736058 19.57905959 0.48815262
3.63701912 3.19355024 2.63016952
4.16296089 19.60406445 5.30643862
5.56933058 3.19145711 14.18114800
2.67216135 20.35146717 7.05953252
3.63659430 3.19572411 8.10055029
2.11392182 20.88881203 8.94943186
5.57063857 3.19556142 3.24212305
2.57723533 19.60065968 11.47489790
3.63580765 3.19180475 13.56520273
4.28980010 19.56555904 16.32804191
5.57043451 3.19847504 8.71039302
6.21891299 19.57075500 0.50982628
7.50438980 3.19490453 2.63057377
8.21899394 19.62350590 5.30919122
9.43583700 3.19203478 14.18111273
6.23708713 19.54186703 5.93901992
7.50370744 3.19617047 8.10102377
8.12068989 19.40985040 10.85315819
9.43772909 3.19625486 3.24193192
6.09927369 19.72844343 11.69852609
7.50228194 3.19164966 13.56500537
8.14027307 19.57504029 16.29217099
9.43722480 3.19606017 8.71105976
9.17820016 23.14419963 12.36675846
10.79669017 22.47420593 12.07404178
10.98241998 24.72541123 13.09986348
9.99333663 25.43756097 11.78587464
0.00767589 24.78237794 11.42558012
2.91063949 23.90302531 9.60033768
2.55454117 22.44732853 10.59870163
2.11899879 24.52545250 11.91689008
3.80053562 25.07009711 11.63375484
3.47138641 23.61003614 12.63044947
3.38675308 23.23437159 7.71340996
4.52665471 24.58411748 7.74976305
3.16012666 24.60460093 5.67874349
3.72622966 22.97404351 5.24515529
4.85804995 24.35554895 5.26856436
6.22834060 22.18203391 3.79439823
6.51105673 23.92295150 4.05267149
7.74044766 23.07866813 2.03253566
8.64007930 21.92419869 3.05567531
8.87844734 23.67813393 3.27434593
0.09906982 21.53705695 8.28604648
0.97896364 23.03534821 8.76655522
11.41200698 23.24624364 6.59761179
0.77689087 21.90866198 5.90890209
1.57341445 23.45150223 6.40484511
8.65097697 25.85880767 7.03310375
8.36028646 25.48588948 5.29900391
8.13957296 27.92926017 5.72262382
6.87297667 27.60827146 6.95016087
6.57323719 27.23824375 5.21878246
6.40759172 25.73466542 9.03090739
6.14518034 25.20654802 10.72141367
7.67183119 27.03331390 11.53683781
6.30299621 27.68893719 10.57249517
7.94221174 27.54691405 9.84618962
8.94052410 21.99904295 7.74378175
9.43075898 23.67320303 7.43213269
5.28042915 21.71899829 6.87650592
7.64438152 21.23131643 10.11880812
6.81951338 22.29380504 11.28478210
8.62597309 23.04841704 7.84459980
5.45724178 22.60339851 7.51115536
7.09364040 22.16922771 10.22677788
10.10109068 23.27250499 11.77002972
10.70519822 24.63988346 12.03693893
3.21903732 23.32276758 10.49049908
3.15199079 24.18440872 11.74489965
4.29872250 23.62687656 7.25622942
4.00117836 23.89809472 5.77743827
6.99832227 22.93058008 4.05195651
8.13415330 22.90047676 3.04387200
0.94819939 22.19967776 8.04422714
0.77974339 22.72763765 6.64308285
7.88498492 25.84361951 6.23405280
7.33115207 27.24016626 6.01876658
6.86808937 25.69084736 10.03713900
7.21620379 27.07999928 10.53282396
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 105347
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 105306
maximum and minimum number of plane-waves per node : 105347 105306
maximum number of plane-waves: 105347
maximum index in each direction:
IXMAX= 18 IYMAX= 49 IZMAX= 26
IXMIN= -19 IYMIN= -49 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 200 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1020894. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24950. kBytes
fftplans : 68112. kBytes
grid : 168528. kBytes
one-center: 866. kBytes
wavefun : 728438. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 99 NGZ = 53
(NGX =120 NGY =300 NGZ =160)
gives a total of 194139 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 984.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 1364 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.099
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) : 0.4717989E+04 (-0.3418859E+05)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -66232.33744257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.23286337
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = -0.00099929
eigenvalues EBANDS = -560.39496533
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4717.98921699 eV
energy without entropy = 4717.99021628 energy(sigma->0) = 4717.98955009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.5611490E+04 (-0.5361846E+04)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -66232.33744257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.23286337
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01399845
eigenvalues EBANDS = -6171.89961283
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -893.50043277 eV
energy without entropy = -893.51443121 energy(sigma->0) = -893.50509892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2991
total energy-change (2. order) :-0.7277422E+03 (-0.7197444E+03)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -66232.33744257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.23286337
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01302851
eigenvalues EBANDS = -6899.64082150
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1621.24261138 eV
energy without entropy = -1621.25563989 energy(sigma->0) = -1621.24695421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.3254301E+02 (-0.3240850E+02)
number of electron 984.0000000 magnetization
augmentation part 984.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -66232.33744257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.23286337
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01303447
eigenvalues EBANDS = -6932.18383468
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1653.78561860 eV
energy without entropy = -1653.79865307 energy(sigma->0) = -1653.78996343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) :-0.1270472E+01 (-0.1269676E+01)
number of electron 984.0000260 magnetization
augmentation part 2.5311340 magnetization
Broyden mixing:
rms(total) = 0.70576E+01 rms(broyden)= 0.70527E+01
rms(prec ) = 0.72632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -66232.33744257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.23286337
PAW double counting = 29516.33744638 -27016.02379642
entropy T*S EENTRO = 0.01303611
eigenvalues EBANDS = -6933.45430879
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1655.05609106 eV
energy without entropy = -1655.06912718 energy(sigma->0) = -1655.06043643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) : 0.9380136E+02 (-0.3271040E+02)
number of electron 984.0000169 magnetization
augmentation part -1.7066573 magnetization
Broyden mixing:
rms(total) = 0.42112E+01 rms(broyden)= 0.42101E+01
rms(prec ) = 0.42603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67297.50362514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.47817295
PAW double counting = 50859.70714477 -48380.40671124
entropy T*S EENTRO = 0.01373283
eigenvalues EBANDS = -5828.71955350
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1561.25472849 eV
energy without entropy = -1561.26846132 energy(sigma->0) = -1561.25930610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) : 0.3566436E+01 (-0.6690263E+01)
number of electron 984.0000154 magnetization
augmentation part -3.5668045 magnetization
Broyden mixing:
rms(total) = 0.18393E+01 rms(broyden)= 0.18388E+01
rms(prec ) = 0.18746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.2694 1.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67634.47722691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.50268062
PAW double counting = 77842.86018386 -75368.03774811
entropy T*S EENTRO = 0.01287303
eigenvalues EBANDS = -5510.72516635
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1557.68829299 eV
energy without entropy = -1557.70116602 energy(sigma->0) = -1557.69258400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) : 0.2248672E+01 (-0.1169271E+01)
number of electron 984.0000171 magnetization
augmentation part -2.8032543 magnetization
Broyden mixing:
rms(total) = 0.77105E+00 rms(broyden)= 0.77087E+00
rms(prec ) = 0.79258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2666 1.0690 1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67699.06041050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.99093778
PAW double counting = 87773.61058960 -85298.82256537
entropy T*S EENTRO = 0.01284522
eigenvalues EBANDS = -5451.34712842
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1555.43962084 eV
energy without entropy = -1555.45246606 energy(sigma->0) = -1555.44390258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) : 0.5669576E+00 (-0.3415916E+00)
number of electron 984.0000168 magnetization
augmentation part -2.6858737 magnetization
Broyden mixing:
rms(total) = 0.20520E+00 rms(broyden)= 0.20509E+00
rms(prec ) = 0.21615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
2.4507 1.0912 1.0912 0.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67891.23764017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.09569218
PAW double counting = 95608.13369693 -93135.41210555
entropy T*S EENTRO = 0.01313780
eigenvalues EBANDS = -5271.64155532
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.87266327 eV
energy without entropy = -1554.88580106 energy(sigma->0) = -1554.87704253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2982
total energy-change (2. order) :-0.1495024E-01 (-0.9274106E-01)
number of electron 984.0000165 magnetization
augmentation part -2.9021119 magnetization
Broyden mixing:
rms(total) = 0.14517E+00 rms(broyden)= 0.14508E+00
rms(prec ) = 0.15356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
2.0666 2.0256 1.0380 1.0342 1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67941.42747875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.78824218
PAW double counting = 96959.93605529 -94487.23927401
entropy T*S EENTRO = 0.01306334
eigenvalues EBANDS = -5224.13433241
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.88761350 eV
energy without entropy = -1554.90067685 energy(sigma->0) = -1554.89196795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1338078E-01 (-0.2850047E-01)
number of electron 984.0000166 magnetization
augmentation part -2.8479799 magnetization
Broyden mixing:
rms(total) = 0.61804E-01 rms(broyden)= 0.61736E-01
rms(prec ) = 0.70596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
2.4184 1.6075 1.1244 0.9227 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67946.66893687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.89059997
PAW double counting = 95866.79923832 -93393.42148135
entropy T*S EENTRO = 0.01303494
eigenvalues EBANDS = -5218.66279860
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.87423272 eV
energy without entropy = -1554.88726766 energy(sigma->0) = -1554.87857770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) : 0.7669554E-02 (-0.5449901E-02)
number of electron 984.0000167 magnetization
augmentation part -2.8220084 magnetization
Broyden mixing:
rms(total) = 0.43491E-01 rms(broyden)= 0.43483E-01
rms(prec ) = 0.51615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
2.3519 2.3519 1.0449 1.1578 1.1578 0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67964.43949022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.63928363
PAW double counting = 96055.07137163 -93581.74282595
entropy T*S EENTRO = 0.01303911
eigenvalues EBANDS = -5201.58405223
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.86656317 eV
energy without entropy = -1554.87960228 energy(sigma->0) = -1554.87090954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) :-0.7426431E-03 (-0.5794913E-02)
number of electron 984.0000167 magnetization
augmentation part -2.8409765 magnetization
Broyden mixing:
rms(total) = 0.29725E-01 rms(broyden)= 0.29687E-01
rms(prec ) = 0.35389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
2.4885 2.4885 1.3373 0.8963 1.0382 1.0382 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67990.27463842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.13950771
PAW double counting = 95993.79752332 -93520.35893812
entropy T*S EENTRO = 0.01303796
eigenvalues EBANDS = -5176.35990911
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.86730581 eV
energy without entropy = -1554.88034377 energy(sigma->0) = -1554.87165180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) :-0.1231852E-02 (-0.1318443E-02)
number of electron 984.0000167 magnetization
augmentation part -2.8369791 magnetization
Broyden mixing:
rms(total) = 0.24280E-01 rms(broyden)= 0.24274E-01
rms(prec ) = 0.28905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
2.8274 2.4485 1.4051 0.9068 0.9068 1.0256 1.0256 0.9597 0.7583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -67998.26880929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.24008410
PAW double counting = 95930.62363197 -93457.15340204
entropy T*S EENTRO = 0.01304426
eigenvalues EBANDS = -5168.49919751
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.86853766 eV
energy without entropy = -1554.88158192 energy(sigma->0) = -1554.87288575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.2527585E-02 (-0.8975633E-03)
number of electron 984.0000167 magnetization
augmentation part -2.8303716 magnetization
Broyden mixing:
rms(total) = 0.10444E-01 rms(broyden)= 0.10426E-01
rms(prec ) = 0.15738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
3.1466 2.5030 1.3120 1.3120 0.9262 0.9262 1.0534 1.0534 0.8677 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68006.56312254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.33702037
PAW double counting = 95874.73191003 -93401.24280363
entropy T*S EENTRO = 0.01304612
eigenvalues EBANDS = -5160.32322645
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.87106525 eV
energy without entropy = -1554.88411136 energy(sigma->0) = -1554.87541395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.5984911E-02 (-0.2948795E-03)
number of electron 984.0000167 magnetization
augmentation part -2.8332615 magnetization
Broyden mixing:
rms(total) = 0.10368E-01 rms(broyden)= 0.10364E-01
rms(prec ) = 0.13175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
3.5334 2.4678 1.9657 1.5274 0.8831 0.8831 0.9988 0.9988 0.9489 0.9489
0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68018.24029051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.45548218
PAW double counting = 95871.09008133 -93397.61193279
entropy T*S EENTRO = 0.01304771
eigenvalues EBANDS = -5148.75954894
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.87705016 eV
energy without entropy = -1554.89009786 energy(sigma->0) = -1554.88139939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.6248041E-02 (-0.2030107E-03)
number of electron 984.0000167 magnetization
augmentation part -2.8346901 magnetization
Broyden mixing:
rms(total) = 0.10191E-01 rms(broyden)= 0.10188E-01
rms(prec ) = 0.11380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
4.5029 2.6511 2.2522 1.5427 0.9293 0.9293 1.0357 1.0357 1.0230 1.0230
0.8699 0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68028.36362169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.52919716
PAW double counting = 95899.12874354 -93425.67068105
entropy T*S EENTRO = 0.01305212
eigenvalues EBANDS = -5138.69609913
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.88329820 eV
energy without entropy = -1554.89635031 energy(sigma->0) = -1554.88764890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.4186603E-02 (-0.3080263E-03)
number of electron 984.0000167 magnetization
augmentation part -2.8366027 magnetization
Broyden mixing:
rms(total) = 0.51215E-02 rms(broyden)= 0.51115E-02
rms(prec ) = 0.57210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
4.5052 2.6670 2.3257 1.5369 0.9245 0.9245 1.0402 1.0402 0.9176 0.9176
0.9542 0.9542 0.7396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68035.10521380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.55465641
PAW double counting = 95919.54812198 -93446.09572362
entropy T*S EENTRO = 0.01305546
eigenvalues EBANDS = -5131.97849209
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.88748480 eV
energy without entropy = -1554.90054026 energy(sigma->0) = -1554.89183662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2946
total energy-change (2. order) :-0.8637829E-03 (-0.9693572E-04)
number of electron 984.0000167 magnetization
augmentation part -2.8362339 magnetization
Broyden mixing:
rms(total) = 0.60842E-02 rms(broyden)= 0.60817E-02
rms(prec ) = 0.65544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
5.0999 2.8002 2.4148 1.3269 1.3269 0.9948 0.9948 0.9565 0.9565 1.0262
1.0262 0.9510 0.8515 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68035.72420892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.54717540
PAW double counting = 95917.61816777 -93444.16519013
entropy T*S EENTRO = 0.01305571
eigenvalues EBANDS = -5131.35345927
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.88834858 eV
energy without entropy = -1554.90140429 energy(sigma->0) = -1554.89270049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.1171235E-02 (-0.2925818E-04)
number of electron 984.0000167 magnetization
augmentation part -2.8358961 magnetization
Broyden mixing:
rms(total) = 0.41875E-02 rms(broyden)= 0.41861E-02
rms(prec ) = 0.45425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
5.8511 2.8268 2.4168 1.4854 1.4854 0.9847 0.9847 1.0412 1.0412 0.8550
0.8550 1.0124 0.7896 0.8955 0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68037.45393685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.54760206
PAW double counting = 95913.33849312 -93439.88562551
entropy T*S EENTRO = 0.01305581
eigenvalues EBANDS = -5129.62521931
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.88951982 eV
energy without entropy = -1554.90257563 energy(sigma->0) = -1554.89387176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3567
total energy-change (2. order) :-0.7475153E-03 (-0.1584762E-04)
number of electron 984.0000167 magnetization
augmentation part -2.8352886 magnetization
Broyden mixing:
rms(total) = 0.20790E-02 rms(broyden)= 0.20776E-02
rms(prec ) = 0.23807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
6.4692 3.0567 2.4811 1.7042 1.7042 1.0255 1.0255 0.9118 0.9118 1.0518
1.0518 0.9274 0.9274 0.9575 0.7747 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68038.32734792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.53550615
PAW double counting = 95900.37892381 -93426.92094428
entropy T*S EENTRO = 0.01305595
eigenvalues EBANDS = -5128.74557190
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89026733 eV
energy without entropy = -1554.90332328 energy(sigma->0) = -1554.89461932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.6893475E-03 (-0.8733555E-05)
number of electron 984.0000167 magnetization
augmentation part -2.8345748 magnetization
Broyden mixing:
rms(total) = 0.12797E-02 rms(broyden)= 0.12786E-02
rms(prec ) = 0.14987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6137
6.8311 3.0684 2.4030 2.1211 1.4750 1.0348 1.0348 0.8892 0.8892 1.1183
1.1183 0.9929 0.9929 0.9078 0.9078 0.8977 0.7502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68038.99574568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.52758874
PAW double counting = 95896.16926467 -93422.70919226
entropy T*S EENTRO = 0.01305638
eigenvalues EBANDS = -5128.07203940
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89095668 eV
energy without entropy = -1554.90401307 energy(sigma->0) = -1554.89530881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.3651141E-03 (-0.6898597E-05)
number of electron 984.0000167 magnetization
augmentation part -2.8345513 magnetization
Broyden mixing:
rms(total) = 0.19231E-02 rms(broyden)= 0.19225E-02
rms(prec ) = 0.20537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
6.9830 3.1079 2.4618 2.0894 1.5849 0.9113 0.9113 0.9237 0.9237 1.0890
1.0890 0.9487 0.9487 1.0936 1.0936 0.7926 0.7926 0.8379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68039.39203909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.52572777
PAW double counting = 95894.63088513 -93421.16870706
entropy T*S EENTRO = 0.01305626
eigenvalues EBANDS = -5127.67635565
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89132180 eV
energy without entropy = -1554.90437805 energy(sigma->0) = -1554.89567388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.1441610E-03 (-0.2492384E-05)
number of electron 984.0000167 magnetization
augmentation part -2.8349093 magnetization
Broyden mixing:
rms(total) = 0.10710E-02 rms(broyden)= 0.10707E-02
rms(prec ) = 0.11846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
7.0935 3.2667 2.5582 2.3685 0.9913 0.9913 1.3875 1.3875 0.9764 0.9764
1.0274 1.0274 0.9176 0.9176 1.0383 0.8658 0.8658 0.7776 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68039.66062007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.53101712
PAW double counting = 95898.86854560 -93425.40741853
entropy T*S EENTRO = 0.01305622
eigenvalues EBANDS = -5127.41215715
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89146596 eV
energy without entropy = -1554.90452217 energy(sigma->0) = -1554.89581803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2730
total energy-change (2. order) :-0.1433413E-03 (-0.3587470E-05)
number of electron 984.0000167 magnetization
augmentation part -2.8352312 magnetization
Broyden mixing:
rms(total) = 0.66320E-03 rms(broyden)= 0.66221E-03
rms(prec ) = 0.75120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6099
7.3535 3.6254 2.7002 2.3753 0.9643 0.9643 1.4371 1.3769 1.0168 1.0168
0.8949 0.8949 1.0564 1.0564 0.9806 0.9806 1.0464 0.9086 0.7745 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68039.80330986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.53005208
PAW double counting = 95899.30141428 -93425.83975851
entropy T*S EENTRO = 0.01305616
eigenvalues EBANDS = -5127.26917430
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89160930 eV
energy without entropy = -1554.90466545 energy(sigma->0) = -1554.89596135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1169272E-03 (-0.7007242E-06)
number of electron 984.0000167 magnetization
augmentation part -2.8352301 magnetization
Broyden mixing:
rms(total) = 0.50674E-03 rms(broyden)= 0.50665E-03
rms(prec ) = 0.55940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
7.6930 4.2883 2.8573 2.4170 1.8643 1.6325 0.9709 0.9709 1.0148 1.0148
0.9064 0.9064 1.0221 1.0221 1.0551 1.0551 0.9506 0.9506 0.9011 0.7697
0.7697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68039.97605312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.53144725
PAW double counting = 95900.72163604 -93427.26044793
entropy T*S EENTRO = 0.01305624
eigenvalues EBANDS = -5127.09747556
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89172623 eV
energy without entropy = -1554.90478246 energy(sigma->0) = -1554.89607830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.7379536E-04 (-0.1174698E-05)
number of electron 984.0000167 magnetization
augmentation part -2.8353527 magnetization
Broyden mixing:
rms(total) = 0.48577E-03 rms(broyden)= 0.48544E-03
rms(prec ) = 0.51335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6667
7.7824 4.6889 2.9186 2.4114 1.9814 1.6522 0.9653 0.9653 1.1463 1.1463
0.9909 0.9909 0.8959 0.8959 0.9507 0.9507 1.0193 1.0193 0.8528 0.8528
0.7947 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68040.09905377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.53262287
PAW double counting = 95901.43898471 -93427.97818031
entropy T*S EENTRO = 0.01305627
eigenvalues EBANDS = -5126.97534065
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89180002 eV
energy without entropy = -1554.90485629 energy(sigma->0) = -1554.89615211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2011878E-04 (-0.2945364E-06)
number of electron 984.0000167 magnetization
augmentation part -2.8352538 magnetization
Broyden mixing:
rms(total) = 0.27758E-03 rms(broyden)= 0.27752E-03
rms(prec ) = 0.29832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
7.9000 4.8251 2.8492 2.3897 2.3897 1.4702 0.9695 0.9695 1.2332 1.2332
1.0771 1.0771 0.9165 0.9165 0.9542 0.9542 1.0319 1.0319 0.9543 0.8837
0.8837 0.7465 0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68040.09860986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.53153714
PAW double counting = 95900.35729177 -93426.89624601
entropy T*S EENTRO = 0.01305635
eigenvalues EBANDS = -5126.97496038
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89182014 eV
energy without entropy = -1554.90487649 energy(sigma->0) = -1554.89617226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.1279632E-04 (-0.3956771E-06)
number of electron 984.0000167 magnetization
augmentation part -2.8350798 magnetization
Broyden mixing:
rms(total) = 0.19908E-03 rms(broyden)= 0.19880E-03
rms(prec ) = 0.21453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6735
8.0587 5.2169 2.9880 2.4317 2.4317 1.5306 0.9797 0.9797 1.1679 1.1679
0.9901 0.9901 0.9061 0.9061 1.0169 1.0169 1.0897 1.0897 0.9493 0.9493
0.9547 0.7893 0.7893 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68040.10723474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.53120643
PAW double counting = 95900.10643132 -93426.64539730
entropy T*S EENTRO = 0.01305639
eigenvalues EBANDS = -5126.96600589
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89183294 eV
energy without entropy = -1554.90488933 energy(sigma->0) = -1554.89618507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.6880618E-05 (-0.8353932E-07)
number of electron 984.0000167 magnetization
augmentation part -2.8350798 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 465.65079506
Ewald energy TEWEN = 31586.26749839
-Hartree energ DENC = -68040.13830224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.53193999
PAW double counting = 95900.62535826 -93427.16440496
entropy T*S EENTRO = 0.01305637
eigenvalues EBANDS = -5126.93559810
atomic energy EATOM = 36755.25781741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1554.89183982 eV
energy without entropy = -1554.90489619 energy(sigma->0) = -1554.89619194
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.7142 2 -87.7002 3 -87.7208 4 -87.7047 5 -87.9200
6 -88.1035 7 -87.8312 8 -88.1039 9 -87.7075 10 -87.5958
11 -87.7091 12 -87.6279 13 -87.6890 14 -87.7308 15 -87.7093
16 -87.7317 17 -87.7152 18 -87.7070 19 -87.7223 20 -87.7151
21 -88.0127 22 -88.1083 23 -88.0635 24 -88.1089 25 -87.7090
26 -87.6473 27 -87.7096 28 -87.6701 29 -87.7114 30 -87.7306
31 -87.7235 32 -87.7331 33 -87.7192 34 -87.7151 35 -87.7169
36 -87.7170 37 -88.0792 38 -88.1061 39 -87.9853 40 -88.1066
41 -87.7079 42 -87.6714 43 -87.7072 44 -87.6672 45 -87.7042
46 -87.7324 47 -87.6978 48 -87.7333 49 -87.7153 50 -87.6985
51 -87.7196 52 -87.6972 53 -87.9734 54 -88.1031 55 -88.0364
56 -88.1035 57 -87.7072 58 -87.6178 59 -87.7085 60 -87.6172
61 -87.6813 62 -87.7311 63 -87.6938 64 -87.7306 65 -87.7292
66 -87.7229 67 -87.7469 68 -87.7125 69 -87.9202 70 -88.1095
71 -88.0596 72 -88.1085 73 -87.7127 74 -87.7067 75 -87.7167
76 -87.6470 77 -87.7304 78 -87.7369 79 -87.8190 80 -87.7325
81 -87.7216 82 -87.7189 83 -87.7146 84 -87.7610 85 -87.8909
86 -88.1073 87 -87.9918 88 -88.1103 89 -87.7089 90 -87.6409
91 -87.7066 92 -87.7933 93 -87.7095 94 -87.7351 95 -87.6928
96 -87.7469 97 -87.7178 98 -87.7075 99 -87.7164 100 -87.7088
101 -88.0542 102 -88.1033 103 -88.0065 104 -88.1038 105 -87.7080
106 -87.6676 107 -87.7080 108 -87.6570 109 -87.6958 110 -87.7326
111 -87.6793 112 -87.7327 113 -87.7167 114 -87.7027 115 -87.7123
116 -87.7044 117 -87.9286 118 -88.1081 119 -88.0297 120 -88.1083
121 -87.7092 122 -87.6290 123 -87.7068 124 -87.6433 125 -87.7052
126 -87.7311 127 -87.6962 128 -87.7307 129 -87.7175 130 -87.7073
131 -87.7195 132 -87.7036 133 -88.0667 134 -88.1068 135 -88.0670
136 -88.1052 137 -87.7080 138 -87.6297 139 -87.7076 140 -87.6503
141 -87.6860 142 -87.7330 143 -87.7000 144 -87.7283 145 -87.1317
146 -87.3547 147 -88.1396 148 -74.8185 149 -74.9072 150 -74.2968
151 -74.9060 152 -74.7600 153 -74.9089 154 -75.0427 155 -74.9095
156 -74.9071 157 -74.9076 158 -74.8100 159 -74.9078 160 -74.8332
161 -74.9059 162 -74.8015 163 -74.9055 164 -74.5370 165 -74.9087
166 -74.1721 167 -74.9087 168 -74.4956 169 -74.9092 170 -74.8351
171 -74.9110 172 -74.8400 173 -74.9066 174 -74.7781 175 -74.9051
176 -74.8295 177 -74.9090 178 -74.9401 179 -74.9104 180 -75.1336
181 -74.9087 182 -74.8907 183 -74.9079 184 -73.9643 185 -74.3092
186 -73.8791 187 -75.0622 188 -73.8538 189 -73.7629 190 -38.1914
191 -38.2875 192 -38.0233 193 -38.2913 194 -38.1336 195 -38.2846
196 -38.3396 197 -38.2862 198 -38.2857 199 -38.2904 200 -38.1334
201 -38.2855 202 -38.1801 203 -38.2862 204 -38.0637 205 -38.2901
206 -37.7856 207 -38.2841 208 -38.7454 209 -38.2859 210 -38.2682
211 -38.2920 212 -38.1471 213 -38.2850 214 -38.1784 215 -38.2862
216 -38.1299 217 -38.2885 218 -38.2297 219 -38.2828 220 -38.3774
221 -38.2868 222 -38.8599 223 -38.2915 224 -38.2697 225 -38.2852
226 -35.3996 227 -35.2812 228 -35.3150 229 -35.0816 230 -35.2446
231 -35.6248 232 -35.6730 233 -35.5265 234 -35.3852 235 -35.3291
236 -35.1982 237 -35.1229 238 -35.2490 239 -35.1642 240 -35.1395
241 -35.2633 242 -35.4088 243 -35.2776 244 -35.0662 245 -35.1687
246 -35.6064 247 -35.6526 248 -35.5810 249 -35.3923 250 -35.4274
251 -35.4748 252 -35.5159 253 -35.4462 254 -35.3026 255 -35.3001
256 -35.2436 257 -35.2944 258 -35.1793 259 -35.3427 260 -35.1645
261 -35.7128 262 -35.7272 263 -35.7166 264 -35.8205 265 -35.6715
266 -51.5255 267 -52.0839 268 -51.5342 269 -53.2294 270 -51.8393
271 -53.5869 272 -52.0902 273 -52.1746 274 -51.8409 275 -53.2451
276 -51.8229 277 -53.5421 278 -52.0890 279 -53.4157 280 -52.0283
281 -53.2179 282 -51.8808
E-fermi : 1.5263 XC(G=0): -6.7533 alpha+bet : -7.2783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.5647 2.00000
4 -19.5609 2.00000
5 -19.5372 2.00000
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94 -8.1999 2.00000
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160 -6.1468 2.00000
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162 -6.1190 2.00000
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165 -5.9842 2.00000
166 -5.9698 2.00000
167 -5.9635 2.00000
168 -5.9512 2.00000
169 -5.8707 2.00000
170 -5.7787 2.00000
171 -5.7219 2.00000
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195 -5.0852 2.00000
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198 -5.0441 2.00000
199 -4.9525 2.00000
200 -4.9374 2.00000
201 -4.9179 2.00000
202 -4.9061 2.00000
203 -4.8878 2.00000
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206 -4.7685 2.00000
207 -4.7524 2.00000
208 -4.7330 2.00000
209 -4.7044 2.00000
210 -4.7012 2.00000
211 -4.6837 2.00000
212 -4.6479 2.00000
213 -4.6219 2.00000
214 -4.5695 2.00000
215 -4.5629 2.00000
216 -4.5278 2.00000
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218 -4.4881 2.00000
219 -4.4417 2.00000
220 -4.3983 2.00000
221 -4.3462 2.00000
222 -4.2509 2.00000
223 -4.2068 2.00000
224 -4.2031 2.00000
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229 -4.0540 2.00000
230 -4.0244 2.00000
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240 -3.8411 2.00000
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242 -3.8203 2.00000
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267 -3.2476 2.00000
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282 -3.0071 2.00000
283 -2.9859 2.00000
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286 -2.8966 2.00000
287 -2.8620 2.00000
288 -2.8418 2.00000
289 -2.8260 2.00000
290 -2.8041 2.00000
291 -2.8026 2.00000
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293 -2.7615 2.00000
294 -2.7558 2.00000
295 -2.7508 2.00000
296 -2.7495 2.00000
297 -2.7397 2.00000
298 -2.7146 2.00000
299 -2.7076 2.00000
300 -2.6960 2.00000
301 -2.6890 2.00000
302 -2.6727 2.00000
303 -2.6503 2.00000
304 -2.6331 2.00000
305 -2.6104 2.00000
306 -2.6024 2.00000
307 -2.5805 2.00000
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309 -2.5615 2.00000
310 -2.5506 2.00000
311 -2.5433 2.00000
312 -2.5396 2.00000
313 -2.5337 2.00000
314 -2.5298 2.00000
315 -2.5257 2.00000
316 -2.5119 2.00000
317 -2.5064 2.00000
318 -2.4975 2.00000
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321 -2.4648 2.00000
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328 -2.3641 2.00000
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337 -2.2311 2.00000
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344 -2.1249 2.00000
345 -2.1033 2.00000
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348 -2.0065 2.00000
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350 -1.9290 2.00000
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360 -1.7928 2.00000
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367 -1.7192 2.00000
368 -1.7080 2.00000
369 -1.7027 2.00000
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376 -1.3395 2.00000
377 -1.3210 2.00000
378 -1.3184 2.00000
379 -1.2965 2.00000
380 -1.2939 2.00000
381 -1.2833 2.00000
382 -1.2441 2.00000
383 -1.2245 2.00000
384 -1.2204 2.00000
385 -1.2146 2.00000
386 -1.1970 2.00000
387 -1.1858 2.00000
388 -1.1779 2.00000
389 -1.1513 2.00000
390 -1.1401 2.00000
391 -1.1295 2.00000
392 -1.1043 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.65080 465.65080 465.65080
Ewald 47107.77077-56572.17048 41050.25696 -56.27480 667.52217 65.45831
Hartree 58515.21360-41878.36883 51403.31165 98.20629 614.29914 72.60631
E(xc) -3619.62389 -3625.25949 -3617.25672 -0.40929 -0.00281 -0.38988
Local ************ 86188.23713************ -96.12965 -1285.62564 -148.51580
n-local 4298.11306 4301.39214 4327.74833 -8.56680 -0.50928 2.54588
augment -569.24715 -553.03614 -571.16829 3.62985 0.65503 0.19722
Kinetic 11523.69358 11632.29976 11373.45087 55.72106 6.09513 9.22851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.0015540 -41.2551168 -67.2378719 -3.8233239 2.4337405 1.1305544
in kB -6.9079167 -11.3987679 -18.5777900 -1.0563824 0.6724413 0.3123716
external PRESSURE = -12.2948249 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5798.70
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.467720000 0.000000000 0.000000000 0.032821622 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.435E+02 0.460E+01 -.252E+02 0.533E-12 0.261E-11 0.966E-12 -.434E+02 -.467E+01 0.253E+02 0.954E-03 0.458E-02 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.72719 10.42054 2.25222 -0.000292 -0.000022 -0.005879
10.72719 12.35400 0.88505 0.012660 0.008586 0.014068
1.05986 10.42054 3.61939 0.001792 -0.006976 -0.009976
1.05986 12.35400 15.92389 0.006363 0.000002 -0.006742
10.75112 18.17080 2.19318 -0.000653 -0.002018 0.003090
10.69114 4.56670 0.89717 0.004578 0.002027 -0.003165
1.07285 18.22226 3.57341 0.004817 -0.005782 -0.013852
1.02414 4.56602 15.91332 0.005404 0.003405 0.001885
10.71890 6.54639 2.23922 0.005898 0.007009 -0.002766
10.72240 16.20134 0.87788 -0.004688 0.005929 -0.008120
1.05156 6.54508 3.63506 0.005754 0.002115 -0.002448
1.06071 16.21502 15.91266 -0.003156 0.004487 -0.005253
10.72719 14.28747 2.25222 -0.024512 -0.090569 0.034526
10.72719 8.48707 0.88505 -0.004690 0.010393 -0.006337
1.05986 14.28747 3.61939 0.050385 0.098871 0.005195
1.05986 8.48707 15.92389 0.000011 0.010290 0.019111
10.72719 10.42054 7.72089 -0.000688 -0.010404 -0.009195
10.72719 12.35400 6.35372 0.004859 -0.030251 0.016944
1.05986 10.42054 9.08806 -0.004137 -0.015120 0.003731
1.05986 12.35400 4.98655 -0.008809 0.023972 0.009275
10.79934 18.17117 7.70778 -0.007046 0.019422 0.000344
10.68932 4.56500 6.36581 0.003097 -0.001167 -0.004573
1.12965 18.16362 9.10110 0.032942 -0.002246 -0.019270
1.02186 4.56485 4.97669 0.003611 -0.001211 0.001062
10.72011 6.54543 7.70715 0.004343 0.002699 -0.003607
10.75223 16.21147 6.35306 -0.002133 0.007011 0.000718
1.05245 6.54621 9.10282 0.005229 -0.000740 -0.000946
1.08165 16.25433 4.95698 -0.009094 0.012706 0.004881
10.72719 14.28747 7.72089 0.019272 -0.037056 -0.008629
10.72719 8.48707 6.35372 0.001472 -0.014824 -0.002085
1.05986 14.28747 9.08806 0.016432 0.004911 0.017657
1.05986 8.48707 4.98655 -0.006514 0.009096 0.019609
10.72719 10.42054 13.18956 0.000578 -0.014305 0.002010
10.72719 12.35400 11.82239 -0.008219 0.011647 0.003013
1.05986 10.42054 14.55673 -0.002463 0.004780 0.004241
1.05986 12.35400 10.45522 0.005041 -0.012860 -0.011105
10.77417 18.19726 13.18291 0.001356 0.004923 -0.009088
10.68914 4.56583 11.83383 0.004966 0.001620 -0.001582
1.09470 18.19396 14.58564 -0.007339 0.007172 -0.006684
1.02146 4.56714 10.44531 0.005808 -0.003234 0.003801
10.72343 6.54554 13.17587 -0.001127 0.007172 -0.002811
10.73922 16.22204 11.83890 0.002198 -0.000929 -0.003687
1.05631 6.54604 14.57171 -0.001527 0.005346 -0.002845
1.08490 16.21546 10.46550 0.002541 0.000354 -0.001781
10.72719 14.28747 13.18956 0.009681 -0.043322 0.050478
10.72719 8.48707 11.82239 -0.002877 0.003162 -0.007455
1.05986 14.28747 14.55673 0.003778 -0.043717 -0.052841
1.05986 8.48707 10.45522 0.000557 -0.007921 0.019013
2.99333 10.42054 2.25222 -0.000323 0.002064 -0.001622
2.99333 12.35400 0.88505 0.004957 0.014727 0.003246
4.92679 10.42054 3.61939 0.000098 -0.006769 -0.004843
4.92679 12.35400 15.92389 0.004568 0.005925 -0.010989
3.01710 18.19583 2.21579 -0.000170 0.003257 0.005559
2.95724 4.56607 0.89714 0.004878 0.002461 -0.002661
4.93401 18.21094 3.62238 -0.002611 -0.000379 -0.006603
4.89101 4.56565 15.91341 0.004316 0.003546 0.002945
2.98488 6.54599 2.23879 0.005991 0.005986 -0.002944
2.99425 16.21440 0.89634 -0.004401 0.007797 -0.004898
4.91807 6.54541 3.63489 0.006203 0.001072 -0.001608
4.93640 16.20062 15.93760 -0.002103 0.000426 -0.003277
2.99333 14.28747 2.25222 -0.018474 -0.083250 0.049340
2.99333 8.48707 0.88505 -0.005503 0.008368 -0.007381
4.92679 14.28747 3.61939 -0.015029 -0.029782 -0.064270
4.92679 8.48707 15.92389 -0.001549 0.010079 0.017242
2.99333 10.42054 7.72089 -0.003521 -0.004997 0.003602
2.99333 12.35400 6.35372 0.003271 -0.006785 -0.018111
4.92679 10.42054 9.08806 0.000552 0.000992 -0.056614
4.92679 12.35400 4.98655 0.006884 0.016020 -0.000187
3.08028 18.20480 7.72886 0.042127 0.140388 -0.027247
2.95535 4.56543 6.36538 0.004018 -0.001431 -0.006215
5.04392 18.45371 9.04198 0.020532 0.606082 0.036194
4.88892 4.56542 4.97663 0.004223 -0.001711 0.000638
2.98579 6.54572 7.70720 0.004512 0.003210 -0.002914
3.01185 16.24309 6.36433 0.031983 -0.041643 -0.014674
4.91996 6.54736 9.10113 0.003840 -0.001144 -0.002830
4.93634 16.22771 4.96094 -0.003651 -0.004164 -0.004042
2.99333 14.28747 7.72089 0.028371 0.115936 -0.035430
2.99333 8.48707 6.35372 0.001974 -0.014153 -0.010248
4.92679 14.28747 9.08806 0.021471 0.594863 0.029592
4.92679 8.48707 4.98655 -0.003382 0.007551 0.017985
2.99333 10.42054 13.18956 0.002765 -0.017528 0.001641
2.99333 12.35400 11.82239 0.000125 0.021078 0.006846
4.92679 10.42054 14.55673 0.001846 0.000715 0.009861
4.92679 12.35400 10.45522 0.011095 0.039761 0.106808
3.03834 18.20087 13.22514 -0.001813 0.005810 0.000893
2.95525 4.56598 11.83382 0.004562 0.001611 -0.001661
4.95648 18.16923 14.61744 -0.001113 0.007256 -0.006769
4.88860 4.56899 10.44557 0.005197 -0.005451 0.008885
2.98959 6.54544 13.17610 -0.001021 0.007179 -0.003008
3.02973 16.24526 11.84390 0.008580 0.008346 -0.011121
4.92322 6.54571 14.57203 -0.001407 0.005775 -0.003373
4.95317 16.34926 10.41944 0.010156 0.177503 0.013860
2.99333 14.28747 13.18956 0.061760 0.066918 -0.036879
2.99333 8.48707 11.82239 -0.003802 0.001915 -0.005856
4.92679 14.28747 14.55673 0.019595 -0.082046 -0.007489
4.92679 8.48707 10.45522 -0.000820 -0.001364 0.045000
6.86026 10.42054 2.25222 0.002604 0.004436 0.004771
6.86026 12.35400 0.88505 0.000297 0.012953 -0.004522
8.79372 10.42054 3.61939 0.003482 -0.007121 -0.002277
8.79372 12.35400 15.92389 0.001009 0.011954 0.002093
6.88888 18.21655 2.25652 -0.003002 0.000378 0.000362
6.82420 4.56676 0.89716 0.004571 0.002733 -0.002679
8.84566 18.19512 3.61005 -0.004044 0.005656 -0.005558
8.75792 4.56644 15.91329 0.004844 0.003461 0.001607
6.85194 6.54649 2.23934 0.005906 0.006819 -0.002445
6.86837 16.23055 0.91581 -0.002810 0.004550 -0.003573
8.78532 6.54532 3.63526 0.005649 0.001727 -0.002667
8.79171 16.21989 15.90786 -0.011001 0.003995 -0.005781
6.86026 14.28747 2.25222 0.030356 -0.042954 0.065626
6.86026 8.48707 0.88505 -0.006152 0.010883 -0.010240
8.79372 14.28747 3.61939 0.038747 -0.089687 -0.085509
8.79372 8.48707 15.92389 -0.001031 0.011427 0.020071
6.86026 10.42054 7.72089 0.006721 -0.010321 -0.014814
6.86026 12.35400 6.35372 0.010325 -0.032940 0.020973
8.79372 10.42054 9.08806 0.000185 -0.018125 0.016205
8.79372 12.35400 4.98655 0.004283 0.015395 -0.001908
6.93528 18.15876 7.64739 -0.040554 0.097118 0.064661
6.82225 4.56581 6.36560 0.004935 -0.001445 -0.005616
8.85053 18.13595 9.07149 -0.014738 0.003348 0.006155
8.75590 4.56548 4.97693 0.003887 -0.003272 0.002713
6.85396 6.54586 7.70678 0.004608 0.002690 -0.003811
6.88228 16.19246 6.33064 -0.038670 0.006064 0.021884
8.78682 6.54635 9.10292 0.004593 -0.001898 0.000262
8.81794 16.22126 4.95890 0.005543 0.013091 0.001300
6.86026 14.28747 7.72089 -0.000629 -0.078138 -0.017198
6.86026 8.48707 6.35372 -0.000971 -0.013628 -0.001923
8.79372 14.28747 9.08806 -0.000096 -0.150900 -0.027924
8.79372 8.48707 4.98655 -0.003620 0.010830 0.017284
6.86026 10.42054 13.18956 -0.006251 -0.017293 -0.006070
6.86026 12.35400 11.82239 0.004300 0.013055 0.018128
8.79372 10.42054 14.55673 -0.000037 0.003326 0.002972
8.79372 12.35400 10.45522 0.002712 -0.033708 -0.039941
6.87498 18.14924 13.22318 -0.011338 0.020704 -0.005857
6.82258 4.56588 11.83376 0.005262 0.001468 -0.001346
8.83022 18.19656 14.56542 -0.002556 0.010929 -0.011135
8.75553 4.56759 10.44500 0.005648 -0.005544 0.004252
6.85606 6.54534 13.17580 -0.002687 0.005794 -0.002624
6.86058 16.21486 11.83423 -0.003928 0.015069 -0.002587
8.79001 6.54631 14.57128 -0.001377 0.005210 -0.002964
8.80381 16.20041 10.45063 -0.004653 -0.000610 0.003769
6.86026 14.28747 13.18956 -0.008705 -0.101246 0.016380
6.86026 8.48707 11.82239 0.003465 0.002078 -0.003171
8.79372 14.28747 14.55673 -0.041090 -0.051270 -0.051930
8.79372 8.48707 10.45522 -0.000197 -0.006884 0.012296
8.39066 23.37302 9.64629 0.031128 -0.025579 0.040300
7.10490 23.31102 6.80809 -0.068227 -0.073530 0.020779
5.49398 21.91778 9.32935 -0.120203 -0.543748 0.221974
10.82060 19.48608 1.12593 -0.002253 -0.007070 -0.003177
10.61307 3.26400 1.97697 0.004550 0.002329 -0.000528
1.09634 19.61232 4.47967 -0.032914 0.010736 0.004878
0.94494 3.26263 14.83447 0.004283 0.004170 -0.001592
10.88390 19.47362 6.63722 -0.006618 0.020668 0.021722
10.61266 3.26282 7.44679 0.002836 0.003771 0.002049
1.22431 19.51087 10.14733 0.037370 -0.027514 0.017772
0.94578 3.26332 3.89567 0.003549 -0.000829 -0.001151
10.87721 19.49387 12.09104 0.005164 -0.015191 -0.012217
10.61185 3.26229 12.91241 0.003307 0.004146 0.004217
1.15931 19.50245 15.65815 -0.006498 -0.000994 0.003155
0.94487 3.26538 9.36406 0.003697 0.000587 -0.004541
3.11078 19.49988 1.13555 -0.005392 -0.004791 -0.003019
2.87928 3.26358 1.97712 0.004385 0.002248 -0.000391
4.96503 19.50837 4.70829 -0.013657 0.000095 -0.002018
4.81224 3.26218 14.83460 0.004228 0.004509 -0.001877
3.09939 19.52483 6.67663 0.087027 -0.423711 -0.187717
2.87865 3.26411 7.44718 0.003240 0.003918 0.002511
5.17655 20.05506 9.63772 -0.009809 0.933250 -0.585280
4.81298 3.26385 3.89569 0.003519 -0.000785 -0.001685
3.17972 19.55246 12.25534 0.027291 0.004919 0.007907
2.87861 3.26184 12.91179 0.004318 0.004515 0.004096
5.05407 19.48665 15.67813 -0.008634 -0.001684 0.005858
4.81195 3.26824 9.36299 0.003933 0.003391 -0.004372
6.97619 19.51263 1.16846 -0.005736 -0.009145 -0.000138
6.74663 3.26451 1.97742 0.004680 0.001906 -0.000473
8.98185 19.50459 4.67023 -0.002350 -0.025279 0.005821
8.67863 3.26311 14.83445 0.004409 0.003600 -0.001874
7.02379 19.45942 6.55466 -0.006792 -0.007513 -0.009457
6.74571 3.26455 7.44760 0.003295 0.002774 0.002661
8.89188 19.39659 10.21312 -0.021291 -0.015508 -0.004942
8.68002 3.26416 3.89553 0.003710 -0.001743 -0.001115
6.93491 19.46550 12.14760 -0.076004 0.042989 -0.063642
6.74504 3.26164 12.91162 0.003429 0.004488 0.004184
8.89232 19.51163 15.63176 -0.007395 -0.002438 0.008828
8.67879 3.26599 9.36349 0.003627 0.000033 -0.004155
6.82353 24.94864 6.62524 0.170301 -0.008677 -0.028059
4.55493 22.85526 10.30594 -0.212264 -0.298837 0.005316
8.08412 24.94942 9.98946 -0.075956 0.043620 0.014375
2.18546 21.43404 8.14275 -0.248778 0.191953 -0.093914
7.51126 22.62970 5.35446 -0.034856 0.002951 0.008516
9.84287 23.07030 10.37340 0.112936 -0.094080 0.021264
10.06358 19.56340 0.47225 0.002060 0.000386 0.004420
11.37090 3.19375 2.62990 -0.002445 -0.002080 -0.000912
0.55053 19.61434 5.30590 0.009248 -0.005351 -0.013681
1.70216 3.19138 14.18131 -0.002509 -0.000914 0.001373
10.16132 19.52574 5.94240 0.028344 0.018696 0.020363
11.37046 3.19393 8.10022 -0.003156 -0.000023 -0.002244
0.49908 19.56955 10.84180 0.067344 0.034102 -0.047950
1.70350 3.19457 3.24223 -0.002530 -0.002383 0.000650
10.11752 19.55198 11.44001 0.002643 0.001170 -0.002527
11.36932 3.19197 13.56548 -0.002207 -0.001202 0.000371
0.40018 19.56630 16.31439 0.002080 -0.000129 -0.003213
1.70302 3.19580 8.71129 -0.002020 -0.001498 -0.000123
2.34736 19.57906 0.48815 0.001111 -0.000669 0.000657
3.63702 3.19355 2.63017 -0.002567 -0.002201 -0.001063
4.16296 19.60406 5.30644 0.025806 -0.031654 0.021931
5.56933 3.19146 14.18115 -0.003009 -0.000989 0.001584
2.67216 20.35147 7.05953 -0.008702 0.156909 0.104458
3.63659 3.19572 8.10055 -0.003320 -0.000107 -0.002405
2.11392 20.88881 8.94943 -0.157073 -0.085289 0.339177
5.57064 3.19556 3.24212 -0.002882 -0.002857 0.000709
2.57724 19.60066 11.47490 -0.019822 0.015431 -0.014289
3.63581 3.19180 13.56520 -0.001975 -0.000893 0.000169
4.28980 19.56556 16.32804 0.002263 0.001037 -0.000157
5.57043 3.19848 8.71039 -0.002425 -0.001816 -0.000023
6.21891 19.57076 0.50983 0.003248 0.002371 0.003224
7.50439 3.19490 2.63057 -0.003095 -0.002643 -0.001257
8.21899 19.62351 5.30919 0.002758 -0.002524 -0.001517
9.43584 3.19203 14.18111 -0.002712 -0.001147 0.001395
6.23709 19.54187 5.93902 0.007216 0.007340 0.006397
7.50371 3.19617 8.10102 -0.003017 -0.001028 -0.002271
8.12069 19.40985 10.85316 0.005002 0.036185 0.001079
9.43773 3.19625 3.24193 -0.002982 -0.003291 0.000054
6.09927 19.72844 11.69853 0.044364 0.019564 -0.006825
7.50228 3.19165 13.56501 -0.002349 -0.001235 -0.000255
8.14027 19.57504 16.29217 0.002069 0.002483 0.000820
9.43722 3.19606 8.71106 -0.002470 -0.001861 -0.000258
9.17820 23.14420 12.36676 -0.013212 -0.022732 -0.033351
10.79669 22.47421 12.07404 0.006731 -0.020084 0.059945
10.98242 24.72541 13.09986 0.008829 0.035314 -0.022836
9.99334 25.43756 11.78587 0.012509 0.005539 0.010912
0.00768 24.78238 11.42558 -0.010249 0.015376 0.019661
2.91064 23.90303 9.60034 -0.041006 -0.096230 0.177534
2.55454 22.44733 10.59870 -0.063467 0.127238 -0.022672
2.11900 24.52545 11.91689 0.070313 0.003503 -0.044845
3.80054 25.07010 11.63375 -0.076150 -0.085286 0.087126
3.47139 23.61004 12.63045 0.012048 0.073350 -0.101947
3.38675 23.23437 7.71341 -0.010257 0.023080 0.051273
4.52665 24.58412 7.74976 0.059013 -0.053950 0.035083
3.16013 24.60460 5.67874 0.051791 -0.030443 0.004382
3.72623 22.97404 5.24516 0.015338 0.011139 -0.013111
4.85805 24.35555 5.26856 -0.003649 -0.003553 -0.016609
6.22834 22.18203 3.79440 -0.011428 0.008979 -0.019594
6.51106 23.92295 4.05267 0.031544 -0.042897 -0.037200
7.74045 23.07867 2.03254 0.022244 0.010617 -0.039652
8.64008 21.92420 3.05568 -0.017482 0.024600 0.004376
8.87845 23.67813 3.27435 -0.004815 -0.020684 -0.029396
0.09907 21.53706 8.28605 0.109394 0.111955 0.153707
0.97896 23.03535 8.76656 -0.035741 -0.188383 0.029900
11.41201 23.24624 6.59761 0.031387 -0.007457 -0.133712
0.77689 21.90866 5.90890 0.012960 0.136881 -0.044033
1.57341 23.45150 6.40485 -0.168069 -0.131781 -0.134555
8.65098 25.85881 7.03310 -0.000157 0.018661 -0.110856
8.36029 25.48589 5.29900 0.002813 -0.050854 0.119634
8.13957 27.92926 5.72262 -0.052274 -0.047614 0.058558
6.87298 27.60827 6.95016 -0.013040 0.068823 -0.105721
6.57324 27.23824 5.21878 0.014874 0.028995 0.097884
6.40759 25.73467 9.03091 0.044945 0.003883 0.094003
6.14518 25.20655 10.72141 0.068705 -0.035706 -0.070296
7.67183 27.03331 11.53684 -0.106230 0.035096 -0.104774
6.30300 27.68894 10.57250 0.028066 0.177519 0.057292
7.94221 27.54691 9.84619 -0.112270 0.051700 0.090134
8.94052 21.99904 7.74378 0.051815 -0.099482 -0.081989
9.43076 23.67320 7.43213 0.044436 0.005451 -0.032099
5.28043 21.71900 6.87651 -0.062301 -0.056693 -0.165231
7.64438 21.23132 10.11881 0.247218 -0.218353 0.140232
6.81951 22.29381 11.28478 0.095891 -0.052089 0.050431
8.62597 23.04842 7.84460 -0.033508 -0.039546 0.010728
5.45724 22.60340 7.51116 -0.052182 -0.240622 0.103352
7.09364 22.16923 10.22678 0.026066 -0.181230 -0.029209
10.10109 23.27250 11.77003 0.037217 -0.015593 0.007511
10.70520 24.63988 12.03694 0.001082 0.004423 0.024074
3.21904 23.32277 10.49050 -0.041671 -0.113468 0.061100
3.15199 24.18441 11.74490 0.127068 -0.058921 -0.067766
4.29872 23.62688 7.25623 0.070144 -0.115493 0.024259
4.00118 23.89809 5.77744 0.038515 -0.018709 0.052768
6.99832 22.93058 4.05196 0.035602 -0.032910 -0.056239
8.13415 22.90048 3.04387 -0.039905 -0.000641 0.021872
0.94820 22.19968 8.04423 -0.273650 -0.146736 -0.043451
0.77974 22.72764 6.64308 0.087202 0.126392 0.047425
7.88498 25.84362 6.23405 0.019324 0.036438 -0.005612
7.33115 27.24017 6.01877 -0.061254 -0.060923 0.023957
6.86809 25.69085 10.03714 -0.021317 0.107264 0.107584
7.21620 27.08000 10.53282 -0.045684 0.019422 -0.072649
-----------------------------------------------------------------------------------
total drift: 0.024294 -0.069126 0.097912
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1554.8918398161 eV
energy without entropy= -1554.9048961879 energy(sigma->0) = -1554.89619194
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volume of typ 1: 14.5 %
volume of typ 2: 1.2 %
volume of typ 3: 0.2 %
volume of typ 4: 0.6 %